From owner-chemistry@ccl.net Mon Dec 22 13:30:01 2014 From: "Igors Mihailovs igors.mihailovs0{}gmail.com" To: CCL Subject: CCL:G: How can I run a NMR job using Solvent CDCl3 in Gaussia Message-Id: <-50843-141222131545-4936-oAz5Bf79saVWEyyj9RlQeg#,#server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=089e01183b86ad20f9050ad20b5b Date: Mon, 22 Dec 2014 20:15:18 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0 : gmail.com] --089e01183b86ad20f9050ad20b5b Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable In PCM methods, two parameters of solvent are used by Gaussian program - static dielectric constant (Eps) and dynamic (optical) one (EpsInf). As states http://www2.chem.umd.edu/nmr/reference/isotope_solvent.pdf, static dielectric constant of CDCl_3 is 4.8, whereas for CHCl_3 it is 4.7113 (see Gaussian manual). If You think it is worth doing so, maybe You can try to search for dynamical dielectric constant of CDCl_3, but it does not seem that there would be any considerable difference. With best wishes, Igors Mihailovs Institute of Solid State Physics University of Latvia 2014-12-21 23:06 GMT+02:00 Serdar Bado=C4=9Flu serdarbadoglu++gmail.com < owner-chemistry]*[ccl.net>: > Employing a solvent in Gaussian's NMR calculations means PCM method will > take role. In that case solvent effect mostly depends on electric > polarization. Hence, guessing CDCl3 and CHCl3 would exhibit similar > dielectric properties, you can use chloroform instead of the > deuterated-chloroform in my opinion. > > Serdar Badoglu > Gazi University > > On Sun, Dec 21, 2014 at 7:44 PM, ARDJANI taki takiaiman_-_yahoo.fr < > owner-chemistry|*|ccl.net> wrote: > >> >> Sent to CCL by: "ARDJANI taki" [takiaiman-x-yahoo.fr] >> >> hello >> I am trying to run NMR gaussian calculation of my compound using >> Deuterated >> Chloroform as solvent with b3lyp/6-31g(d) methodology using Gaussian 09. >> The job was not at all running stating error in the input line. >> Can anyone give me suggestions in this regard? >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> E-mail to subscribers: CHEMISTRY|*|ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST|*|ccl.net or use>> >> >> > > > -- > Serdar BADO=C4=9ELU, Ph.D. > Gazi =C3=9Cniversitesi Fizik B=C3=B6l=C3=BCm=C3=BC > --089e01183b86ad20f9050ad20b5b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
In PCM methods, two parameters of solvent are used by Gaus= sian program - static dielectric constant (Eps) and dynamic (optical) one (= EpsInf). As states http://www2.chem.umd.edu/nmr/reference/isotope_solvent.pdf, static dielectric constant of CDCl_3 is 4.8, whereas for CHCl_3 it is 4= .7113 (see Gaussian manual). If You think it is worth doing so, maybe You c= an try to search for dynamical dielectric constant of CDCl_3, but it does n= ot seem that there would be any considerable difference.

With best wishes,
Igors Mihailovs
Institute = of Solid State Physics
University of Latvia

2014-12-21 23:06 GMT+02:00 Serdar Bado=C4=9F= lu serdarbadoglu++gmail.com <owner-= chemistry]*[ccl.net>:
Employing a solvent in Gaussian's NMR calculations means PCM = method will take role. In that case solvent effect mostly depends on electr= ic polarization. Hence, guessing CDCl3 and CHCl3 would exhibit similar diel= ectric properties, you can use chloroform instead of the deuterated-chlorof= orm in my opinion.

Serdar Badoglu
Gazi Univers= ity

On Sun, Dec 21, 2014 at 7:44 PM, ARDJANI taki takiaiman_-_yahoo.fr <owner-chemistry|*|ccl.net> wrote:

Sent to CCL by: "ARDJANI=C2=A0 taki" [takiaiman-x-yahoo.fr]

hello
I am trying to run NMR gaussian calculation of my compound using Deuterated=
Chloroform as solvent with b3lyp/6-31g(d) methodology using Gaussian 09. The job was not at all running stating error in the input line.
Can anyone give me suggestions in this regard?



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--
Serdar BADO=C4=9ELU, Ph.D.Gazi =C3=9Cniversitesi Fizik B=C3=B6l=C3=BCm=C3=BC

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