From owner-chemistry@ccl.net Sun Dec 14 03:41:01 2014 From: "Partha Sengupta anapspsmo{:}gmail.com" To: CCL Subject: CCL:G: Dipole moment Message-Id: <-50816-141214033902-28658-849Rw5RI+rRObhDHX26I+Q:_:server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=089e0160b6f06d2f2b050a290ed4 Date: Sun, 14 Dec 2014 14:08:55 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo!A!gmail.com] --089e0160b6f06d2f2b050a290ed4 Content-Type: text/plain; charset=UTF-8 Friends, I found a dipole moment data in Gaussian output file (field independent basis,Debey) X=0.4342, Y=--02080 and Z=-0.9954. with total =1.1057. I cannot understand the method calculation. Please help. Partha -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --089e0160b6f06d2f2b050a290ed4 Content-Type: text/html; charset=UTF-8
Friends,

I found a dipole moment data in Gaussian output file (field independent basis,Debey)

X=0.4342, Y=--02080 and Z=-0.9954. with total =1.1057.

I cannot understand the method calculation. Please help.

Partha


--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan
--089e0160b6f06d2f2b050a290ed4-- From owner-chemistry@ccl.net Sun Dec 14 05:40:00 2014 From: "Jean Jules Fifen julesfifen]=[gmail.com" To: CCL Subject: CCL:G: Dipole moment Message-Id: <-50817-141214053817-4588-U1QNPVXEjeDITiM2wRvXCg|server.ccl.net> X-Original-From: Jean Jules Fifen Content-Type: multipart/alternative; boundary=20cf30434a7cfeb5fd050a2ab87c Date: Sun, 14 Dec 2014 11:38:12 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules Fifen [julesfifen=-=gmail.com] --20cf30434a7cfeb5fd050a2ab87c Content-Type: text/plain; charset=UTF-8 It is calculated as the norm of any vector. It is the square root of the sum of its components squared. That is, dipole=SQRT(X**2+Y**2+Z**2) On Sun, Dec 14, 2014 at 9:38 AM, Partha Sengupta anapspsmo{:}gmail.com < owner-chemistry(!)ccl.net> wrote: > > Friends, > > I found a dipole moment data in Gaussian output file (field independent > basis,Debey) > > X=0.4342, Y=--02080 and Z=-0.9954. with total =1.1057. > > I cannot understand the method calculation. Please help. > > Partha > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan > -- Jean Jules FIFEN --20cf30434a7cfeb5fd050a2ab87c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
It is calculated as the norm of any vector.<= br>It is the square root of the sum of its components squared.
That is, dipole=3DSQRT(X**2+Y**2+Z**2)

On Sun, Dec 14, 2014 at 9:3= 8 AM, Partha Sengupta anapspsmo{:}gmail.com <owner-chemistry(!)ccl.net> wrote:
Friends,=20

I found a dipole moment data in Gaussian output file (field independent basis= ,Debey)

X=3D0.434= 2, Y=3D--02080 and Z=3D-0.9954. with total =3D1.1057.

I cannot understand the method calculation. Please help.

Partha


--
Dr. Partha Sarathi Sengupta
Associate Professo= r
Vivekananda Mahavidyalaya, Burdwan


--
Jean Jules FIFEN
=C2=A0
=
--20cf30434a7cfeb5fd050a2ab87c-- From owner-chemistry@ccl.net Sun Dec 14 13:18:01 2014 From: "Paul van Maaren ccl],[vanmaaren.org" To: CCL Subject: CCL:G: Dipole moment Message-Id: <-50818-141214053754-4538-3Gv7iPWagFOS4xQ0m0WzHQ|-|server.ccl.net> X-Original-From: Paul van Maaren Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Sun, 14 Dec 2014 10:37:46 +0000 MIME-Version: 1.0 Sent to CCL by: Paul van Maaren [ccl(-)vanmaaren.org] I think you made a number of typo's, anyway this should give you a hint: $ echo X= 0.4342, Y= -0.2080 and Z= -0.9954 | awk '{print $2, $4, $7, " ->", sqrt($2**2+$4**2+$7**2)}' 0.4342, -0.2080 -0.9954 -> 1.10572 -- Regards, Paul On Sun, Dec 14, 2014 at 02:08:55PM +0530, Partha Sengupta anapspsmo{:}gmail.com wrote: > Friends, > > I found a dipole moment data in Gaussian output file (field independent > basis,Debey) > > X=0.4342, Y=--02080 and Z=-0.9954. with total =1.1057. > > I cannot understand the method calculation. Please help. > > Partha > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan -- Regards, Paul