Dear Mark,
The dipole moment in Gaussian
is defined with respect to the center of positive charge. However, if your
molecule is neutral changing the origin for defining the dipole moment does not
change the dipole moment itself. If your system is charged then changing the
origin from R1 to R2 will change the dipole by (R1-R2)q. Where q is the
molecular charge.
If you have more questions feel free
to contact me directly.
Good luck,
Cina
==============================================================================================
Cina Foroutan-Nejad,
PhD
From: Mark Zottola mzottola(-)gmail.com
<owner-chemistry~~ccl.net>
To: "Foroutan-Nejad, Cina "
<canyslopus~~yahoo.co.uk>
Sent: Monday, 2 September 2013, 17:58
Subject: CCL:G: Dipole Moment
Calculation within Gaussian
Are the cartesian components of the dipole moment shown in the
gaussian output based on a center of mass, center of charge, or geometric center
for the origin? If the last, is
that based on the "Input Orientation" or the "Standard Orientation"?
I did not find this info when I dove Gaussian's web pages nor a
simple google search. Any help would be greatly
appreciated.
Thanks,
Mark