Subject: Dipole moment of a charged species

From: "Emadeddin Tajkhorshid" <[email-masked]>
Date: Tue, 14 Jul 1998 15:40:09 -0700

Dear Colleagues

I have calculated two molecules using gas phase calculations and a number of
different solvent models. They are both negatively charged species. Now the
question is whether and how we can compare the dipole moments between these
molecules and among different solvent models. I mean, the values, and also the
directions, calculated for the dipole moment of a charged species are
completely dependent on the origin of the coordinates. With this regard, how
are the dipole moments calculated in quantom chemical calculations
(particularly, I am interested in the reported values in the output of the
Gaussian94 or DMOL programs)? And (how) can we use them for further analysis of
the results or it is better to look at other properties like the atomic
charges?

Thanx in advance for your help.

-- 
Emad
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E. Tajkhorshid				
German Cancer Research Center; DKFZ             Tel: +49 6221 42 2340
Dept. Molecular Biophysics (H0200)              FAX: +49 6221 42 2333
P.O.Box 101949			   
69009 Heidelberg, Germany     Email: [email-masked] 
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* "Never express yourself more clearly than you think." -Niels Bohr *
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