Subject: CCL:Gaussian Quadruple output question

From: deyulu <deyulu/at/ks.uiuc.edu>
Date: Tue, 26 Oct 2004 00:56:08 -0500 (CDT)

Dear CCLers;
 	I have a question about Gaussian 03 Quadruple output.
I have a neutral molecule carrying zero dipole. After a single 
point calculation, Gaussain outputs a Quadrupole moment and a Traceless 
Quadrupole moment. I used the input coordinates and Mulliken atomic 
charges to calculate the the Traceless Quadrupole moment, but they don't 
agree with the numbers in the output. Depending on the system, the two 
could be different by a factor of 2.
 	Do you know whether Guassian uses Mulliken charges to calculate
dipole and quadruple? What may cause such a difference?

 	Thanks
 	Deyu

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Deyu Lu

Tel:     217-367-7102(h), 217-244-8946(O)
Office:  3111, Beckman Institute, UIUC
Address: 2118 S. Orchard St., Apt. 203, Urbana, IL, 61801

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