Subject: Re: CCL:Origin of dipole moment in Gaussian

From: "Jens Spanget-Larsen" <spanget|at|virgil.ruc.dk>
Date: Wed, 29 Sep 2004 10:46:48 +0200

Dear Hans Martin,

according to the manuals, output controlled by the POP 
keyword, including dipole and multipole moments, is expressed 
in the coordinate system defined by the 'standard 
orientation'. The origin of this system is the center of 
nuclear charge (presumably because this simplifies the 
evaluation of multipole terms). The orientation of the 
coordinate axes is determined by the molecular symmetry 
elements, if present.  

Jens >--<

> Dear all
> 
> This question is almost embarrassing, but I was unable to find a  
> definite statement as to the choice of origin of the dipole moment in  
> Gaussian 03's output. I have come across hints for both the centre of  
> mass and the centre of nuclear charges. Can anybody provide me with an  
> authoritative answer?
> 
> Best regards
> 
> Hans

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JENS SPANGET-LARSEN         Office:         +45 4674 2710
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