From owner-chemistry@ccl.net Sat Feb 16 06:50:01 2013 From: "Sergio Manzetti sergio.manzetti,gmx.com" To: CCL Subject: CCL: Question on S6 axis in ethanol Message-Id: <-48234-130216064541-7905-xbItW1+VDHdwJx0tg2R2Lg-$-server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary6537136101513498283" Date: Sat, 16 Feb 2013 12:45:33 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti#%#gmx.com] --========GMXBoundary6537136101513498283 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear all, the point group of ethanol is seemingly a Cs group. However I am not sure if this allows the inclusion of a S6 axis in the molecule. If the molecule is reflected about a perpendicular plane to the C-C axis, one gets a S6 axis. Is this an incorrect or correct observation of the existence of a Sn axis in ethanol? Best wishes Sergio --========GMXBoundary6537136101513498283 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear all= , the point group of ethanol is seemingly a Cs group. However I am not sure= if this allows the inclusion of a S6 axis in the molecule.

If t= he molecule is reflected about a perpendicular plane to the C-C axis, one g= ets a S6 axis.

Is this an incorrect or correct observation of th= e existence of a Sn axis in ethanol?

Best wishes

Serg= io --========GMXBoundary6537136101513498283-- From owner-chemistry@ccl.net Sat Feb 16 08:56:00 2013 From: "Jean Jules Fifen julesfifen^-^gmail.com" To: CCL Subject: CCL: Question on S6 axis in ethanol Message-Id: <-48235-130216073828-27692-q/kzv6Gyr1fCdLMI0toqOg#%#server.ccl.net> X-Original-From: Jean Jules Fifen Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 16 Feb 2013 13:38:23 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules Fifen [julesfifen[A]gmail.com] How can you find a S6 axis in a structure with presents a Cs symmetry? On 16/02/2013, Sergio Manzetti sergio.manzetti,gmx.com wrote: > Dear all, the point group of ethanol is seemingly a Cs group. However I am > not sure if this allows the inclusion of a S6 axis in the molecule. > > If the molecule is reflected about a perpendicular plane to the C-C axis, > one gets a S6 axis. > > Is this an incorrect or correct observation of the existence of a Sn axis in > ethanol? > > Best wishes > > Sergio > -- *J. Jules Fifen.* From owner-chemistry@ccl.net Sat Feb 16 09:31:00 2013 From: "Daniel Chaves Claudino dclaudino::ufl.edu" To: CCL Subject: CCL: Question on S6 axis in ethanol Message-Id: <-48236-130216081759-7728-XQgbHFkI4CAcusvWbDmiOg|*|server.ccl.net> X-Original-From: "Daniel Chaves Claudino" Date: Sat, 16 Feb 2013 08:17:57 -0500 Sent to CCL by: "Daniel Chaves Claudino" [dclaudino##ufl.edu] Dear Sergio, this plane is not a symmetry operation, as you can see that by reflecting the molecule through it, one does not end up with an indistinguishable species. For an S6 symmetry operation, one needs both a C6 axis and an h plane perpendicular to it. Ethanol has none of those symmetry operations. As a matter of fact, the only h plane is the one that passes through C-C, C-O and O-H bonds, which means it is not perpendicular to the C-C bond and it has no rotation axis, as can be easily seen on a 3-D representation of this molecule and on Cs character table. Best, Daniel > "Sergio Manzetti sergio.manzetti,gmx.com" wrote: > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti#%#gmx.com] > --========GMXBoundary6537136101513498283 > Content-Type: text/plain; charset="utf-8" > Content-Transfer-Encoding: 8bit > > Dear all, the point group of ethanol is seemingly a Cs group. However I am not sure if this allows the inclusion of a S6 axis in the molecule. > > If the molecule is reflected about a perpendicular plane to the C-C axis, one gets a S6 axis. > > Is this an incorrect or correct observation of the existence of a Sn axis in ethanol? > > Best wishes > > Sergio > From owner-chemistry@ccl.net Sat Feb 16 17:38:00 2013 From: "Bradley Welch bwelch5{}slu.edu" To: CCL Subject: CCL: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-48237-130216173655-29086-i1WUxH4DXlDCu4OZ2H+2kQ~~server.ccl.net> X-Original-From: "Bradley Welch" Date: Sat, 16 Feb 2013 17:36:54 -0500 Sent to CCL by: "Bradley Welch" [bwelch5**slu.edu] Dear all, I'm having the following the issue with NiCl4(-2). Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 5 may be hypervalent but has no d functions. I'm using the LanL2DZ basis set. Here is the thing though, I recently ran CoCl6 and did not have this problem. Here is my input for NiCl4 %nproc=2 %mem=4GB #P HF/LanL2DZ opt=z-matrix scf=tight NiCl4 opt w/LanL2Dz -2 3 17 28 1 R12 17 2 R12 1 109.471221 17 2 R12 1 109.471221 3 120.000000 17 2 R12 1 109.471221 4 120.000000 Variables: R12 = 1.50717566 What could be causing this to happen? Thanks for the help. I can send additional output if need be, or upload the .log somewhere for download. Bradley Welch From owner-chemistry@ccl.net Sat Feb 16 22:54:01 2013 From: "Sergio Manzetti sergio.manzetti:_:gmx.com" To: CCL Subject: CCL: Question on S6 axis in ethanol Message-Id: <-48238-130216095558-9613-bAxbLDssIDRZca5nF5VRVA .. server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary6538136102654557451" Date: Sat, 16 Feb 2013 15:55:44 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti^^^gmx.com] --========GMXBoundary6538136102654557451 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit It was a tempting issue: by C6^(1) x sigma(v) x C6^(5) ----- Original Message ----- > From: Jean Jules Fifen julesfifen^-^gmail.com Sent: 02/16/13 01:38 PM To: Manzetti, Sergio Subject: CCL: Question on S6 axis in ethanol Sent to CCL by: Jean Jules Fifen [julesfifen[A]gmail.com] How can you find a S6 axis in a structure with presents a Cs symmetry? On 16/02/2013, Sergio Manzetti sergio.manzetti,gmx.com wrote: > Dear all, the point group of ethanol is seemingly a Cs group. However I am > not sure if this allows the inclusion of a S6 axis in the molecule. > > If the molecule is reflected about a perpendicular plane to the C-C axis, > one gets a S6 axis. > > Is this an incorrect or correct observation of the existence of a Sn axis in > ethanol? > > Best wishes > > Sergio > -- *J. Jules Fifen.*http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary6538136102654557451 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable It was a= tempting issue: by C6^(1) x sigma(v) x C6^(5)
=C2=A0

=C2=A0

----= - Original Message -----

Fr= om: Jean Jules Fifen julesfifen^-^gmail.com

Sent: 02/16/13 01:38 PM

To: Manzetti, Sergio

Subject: CCL: Question on S6 axis in ethanol=

=C2=A0
Sent to CCL by: Jean Jules Fifen [julesfifen[A]gmail=
.com]=20
How can you find a S6 axis in a structure with presents a Cs symmetry?=20

On 16/02/2013, Sergio Manzetti sergio.manzetti,gmx.com=20
<owner-chemistry(-)ccl.net> wrote:=20
> Dear all, the point group of ethanol is seemingly a Cs group. However =
I am=20
> not sure if this allows the inclusion of a S6 axis in the molecule.=20
>=20
> If the molecule is reflected about a perpendicular plane to the C-C ax=
is,=20
> one gets a S6 axis.=20
>=20
> Is this an incorrect or correct observation of the existence of a Sn a=
xis in=20
> ethanol?=20
>=20
> Best wishes=20
>=20
> Sergio=20
>=20


--=20
*J. Jules Fifen.*=20



-=3D This is automatically added to each message by the mailing script =3D-=
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 --========GMXBoundary6538136102654557451-- From owner-chemistry@ccl.net Sat Feb 16 23:29:01 2013 From: "Sergio Manzetti sergio.manzetti[#]gmx.com" To: CCL Subject: CCL: Question on S6 axis in ethanol Message-Id: <-48239-130216103242-8484-/bZoGPLQJpyAn2WsNvjSHw]~[server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary6538136102875432787" Date: Sat, 16 Feb 2013 16:32:33 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti^_^gmx.com] --========GMXBoundary6538136102875432787 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Thanks Daniel. Now that we are discussing operations, how does really the Cn and the Dn distinguish one another. Take for instance cyclohexane in the chair conformation, and compare to benzene. Are the dihedrals between the H groups of cyclohexane (except for its a-planar conformation) the central difference to benzene? In other words, which dihedrals make up the D symmetry of cyclohexane? Sergio ----- Original Message ----- > From: Daniel Chaves Claudino dclaudino::ufl.edu Sent: 02/16/13 02:17 PM To: Manzetti, Sergio Subject: CCL: Question on S6 axis in ethanol Sent to CCL by: "Daniel Chaves Claudino" [dclaudino##ufl.edu] Dear Sergio, this plane is not a symmetry operation, as you can see that by reflecting the molecule through it, one does not end up with an indistinguishable species. For an S6 symmetry operation, one needs both a C6 axis and an h plane perpendicular to it. Ethanol has none of those symmetry operations. As a matter of fact, the only h plane is the one that passes through C-C, C-O and O-H bonds, which means it is not perpendicular to the C-C bond and it has no rotation axis, as can be easily seen on a 3-D representation of this molecule and on Cs character table. Best, Daniel > "Sergio Manzetti sergio.manzetti,gmx.com" wrote: > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti#%#gmx.com] > --========GMXBoundary6537136101513498283 > Content-Type: text/plain; charset="utf-8" > Content-Transfer-Encoding: 8bit > > Dear all, the point group of ethanol is seemingly a Cs group. However I am not sure if this allows the inclusion of a S6 axis in the molecule. > > If the molecule is reflected about a perpendicular plane to the C-C axis, one gets a S6 axis. > > Is this an incorrect or correct observation of the existence of a Sn axis in ethanol? > > Best wishes > > Sergiohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary6538136102875432787 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable
Thanks Dani= el.

Now that we are discussing operations, how does really the C= n and the Dn distinguish one another.

Take for instance cyclohex= ane in the chair conformation, and compare to benzene. Are the dihedrals be= tween the H groups of cyclohexane (except for its a-planar conformation)&nb= sp; the central difference to benzene?

In other words, which dih= edrals make up the D symmetry of cyclohexane?

Sergio

 

<= /span>

----- O= riginal Message -----

From: Daniel Chaves Claudino dclaudino::ufl.edu

Sent: 02/16/13 02:17 PM

To: Manzetti, Sergio

Subject: CCL: = Question on S6 axis in ethanol

 
Sent to CCL by: "Daniel Chaves Claudino" [dclaudino##ufl.edu]=20
Dear Sergio,=20
this plane is not a symmetry operation, as you can see that by reflecting t=
he=20
molecule through it, one does not end up with an indistinguishable species.=
=20
For an S6 symmetry operation, one needs both a C6 axis and an h plane=20
perpendicular to it. Ethanol has none of those symmetry operations. As a ma=
tter=20
of fact, the only h plane is the one that passes through C-C, C-O and O-H b=
onds,=20
which means it is not perpendicular to the C-C bond and it has no rotation =
axis,=20
as can be easily seen on a 3-D representation of this molecule and on Cs=20
character table.=20
Best,=20

Daniel=20


> "Sergio Manzetti sergio.manzetti,gmx.com"  wrote:=20
>=20
> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti#%#gmx.com]=20
> --=3D=3D=3D=3D=3D=3D=3D=3DGMXBoundary6537136101513498283=20
> Content-Type: text/plain; charset=3D"utf-8"=20
> Content-Transfer-Encoding: 8bit=20
>=20
> Dear all, the point group of ethanol is seemingly a Cs group. However =
I am not=20
sure if this allows the inclusion of a S6 axis in the molecule.=20
>=20
> If the molecule is reflected about a perpendicular plane to the C-C ax=
is, one=20
gets a S6 axis.=20
>=20
> Is this an incorrect or correct observation of the existence of a Sn a=
xis in=20
ethanol?=20
>=20
> Best wishes=20
>=20
> Sergio=20
>=20



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