From owner-chemistry@ccl.net Sun Dec 21 14:01:01 2014 From: "ARDJANI taki takiaiman_-_yahoo.fr" To: CCL Subject: CCL:G: How can I run a NMR job using Solvent CDCl3 in Gaussia Message-Id: <-50841-141221124411-30397-q/1HiNs5Wg21IDKrdsoXFA- -server.ccl.net> X-Original-From: "ARDJANI taki" Date: Sun, 21 Dec 2014 12:44:10 -0500 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? From owner-chemistry@ccl.net Sun Dec 21 16:12:01 2014 From: "=?UTF-8?Q?Serdar_Bado=C4=9Flu?= serdarbadoglu++gmail.com" To: CCL Subject: CCL:G: How can I run a NMR job using Solvent CDCl3 in Gaussia Message-Id: <-50842-141221160632-26120-CglknIgecFvzZMTVLsr37w^server.ccl.net> X-Original-From: =?UTF-8?Q?Serdar_Bado=C4=9Flu?= Content-Type: multipart/alternative; boundary=001a11c3caa4a2f8ed050ac050d1 Date: Sun, 21 Dec 2014 23:06:26 +0200 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Serdar_Bado=C4=9Flu?= [serdarbadoglu=-=gmail.com] --001a11c3caa4a2f8ed050ac050d1 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 Deuterat= ed > 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-> > > --=20 Serdar BADO=C4=9ELU, Ph.D. Gazi =C3=9Cniversitesi Fizik B=C3=B6l=C3=BCm=C3=BC --001a11c3caa4a2f8ed050ac050d1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Employing a solvent in Gaussian's NMR calculations mea= ns PCM method will take role. In that case solvent effect mostly depends on= electric polarization. Hence, guessing CDCl3 and CHCl3 would exhibit simil= ar 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=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 F= izik B=C3=B6l=C3=BCm=C3=BC
--001a11c3caa4a2f8ed050ac050d1--