Estimated Dipole Moment

Development
1

Hello,

The Molecule Properties available under the View menu has a place for the Estimated Dipole Moment, but no number is listed. Is there a way to get a number for the dipole?

Thanks,

Steve

Dr. Steven P. Wathen
Associate Professor of Chemistry
Siena Heights University
1247 East Siena Heights Drive
Adrian, MI 49221

(517) 264-7657
swathen@sienaheights.edu

2

The Molecule Properties available under the View menu has a place
for the Estimated Dipole Moment, but no number is listed. Is there
a way to get a number for the dipole?

This is a bug. The algorithm to compute partial atomic charges is
nowhere near accurate enough for a dipole moment. So I need to revise
the code to only show the “dipole moment” when it’s available from a
QM output file.

I’m working with some undergrads on a partial charge method which
should produce better estimated dipole moments, but that’s a several-
month project.

-Geoff