CCL:G: How can I run a NMR job using Solvent CDCl3 in Gaussia
- From: Serdar Badoğlu <serdarbadoglu(~)gmail.com>
- Subject: CCL:G: How can I run a NMR job using Solvent CDCl3 in
Gaussia
- Date: Sun, 21 Dec 2014 23:06:26 +0200
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?
>
>
>
> -= This is automatically added to each message by the mailing script =->
>
>
--
Serdar BADOĞLU, Ph.D.
Gazi Üniversitesi Fizik Bölümü