CALCULATION OF DIPOLE MOMENT

Suggested Reading:

A Guide to Molecular Mechanics and Molecular Orbital Calculations in Spartan, Hehre, et al., p. 92-98

Dipole moments can be measured experimentally

Determined by the molecular charge distribution

Which methods reproduce experimental dipole moments?

Ab Initio Molecular Orbital Theory (Hartree Fock techniques)

Moderately successful in reproducing trends

Often overestimate

Semi-empirical Molecular Orbital Theory

Poor in reproducing both value & trends

MMFF94 Molecular Mechanics

Poor in reproducing value

Good in reproducing trends