. Author manuscript; available in PMC: 2013 Feb 1.

Published in final edited form as: Comput Phys Commun. 2012 Feb 1;183(2):390–397. doi: 10.1016/j.cpc.2011.10.003

Table IV.

Molecular Dipole Moment^a (D) of hydrogen fluoride oriented along the z-axis calculated by HD-I atomic charges (l_max = 0) and HD-I atomic charges + dipoles (l_max = 1)

	Z
l_max = 0	−2.2389
l_max = 1	−1.8124

QM	−1.8124

B3LYP/aug-cc-pVTZ