Subject: Re: CCL:NMR for Nitrogen atom in Gaussian 03

From: Tanja van Mourik <t.vanmourik*at*ucl.ac.uk>
Date: Fri, 2 Jul 2004 10:25:24 +0100 (BST)

Hi  Mariusz,

> I have run NMR calculations and I don't know for which nitrogen isotope,
> N^{14} or N^{15}, my calculations were performed.
> Can someone help me with this? There is nothing written in a gaussian
> log file.

If you have not specified the isotope explicitly, then Gaussian calculated
the NMR properties for N^{14}. In Gaussian 03, you can specify the N^{15} 
isotope in xyz coordinate input by

  N(Iso=15) x y z

Hope this helps,

Tanja
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   Tanja van Mourik                                                
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   Chemistry Department 
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