CCL:G: How can I run a NMR job using Solvent CDCl3 in Gaussia

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 Badoğlu 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?



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--
Serdar BADOĞLU, Ph.D.
Gazi Üniversitesi Fizik Bölümü