From owner-chemistry@ccl.net Fri Feb 12 15:22:01 2010
From: "Robson Silva Oliboni rooliboni-*-gmail.com" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL:G: Orbital dipole using gaussian03
Message-Id: <-41246-100212133713-12929-qnFGuHQYivgPpzzCA9hPVQ ~ server.ccl.net>
X-Original-From: "Robson Silva Oliboni" <rooliboni .. gmail.com>
Date: Fri, 12 Feb 2010 13:37:10 -0500


Sent to CCL by: "Robson Silva Oliboni" [rooliboni%a%gmail.com]
Hi,
I'm trying to calculate the dipole moment of the individual molecular 
orbitals using gaussian. For this, I use cubegen to generate a cube with the 
appropriate molecular orbital, like
$ cubegen 0 MO=11 orbital.fchk orbital.cube 0 h

After this, I use cubman to calculate the proprieties of the cube (i. e., the 
MO=11). After this, the results are

 Alpha MO coefficients 

 SumAP=    7.3110397131 SumAN=   -7.2921897843 SumA=    0.0188499288 
 CAMax=    0.3893020000 XYZ=   -2.6240520000    0.3278460000    0.1474330000 
 CAMin=   -0.3932980000 XYZ=   -2.6240520000   -0.3922340000   -0.2126070000 

 DipAE=    0.0690202616   -7.8794546051   -4.7197939658 
 DipAN=   -0.0000020000    0.0000000000    0.0000030000 
 DipA=     0.0690182616   -7.8794546051   -4.7197909658 

But looking for the dipole moments of the individual occupied orbitals, they 
don't make sense! I mean, don't agree at all with the dipole moment of the 
molecule.
How this calculate (the dipole, using cubman) is made?

Thanks.

Robson
mail: rooliboni a gmail.com
Universidade Federal de Santa Catarina - UFSC