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III.E.2.

Calculated electric dipole moments

The electric dipole moment is a measure of the charge distribution in a molecule. The calculated dipole moments are reported as an unsigned total dipole and as three cartesians components in units of Debye.
See section VII.A to change units.

Please enter the chemical formula

Rules for chemical formula

Species in the CCCBDB


References dealing with electric dipoles
Title Journal Volume Issue Pages Year Authors
Comparison of atomic charges derived via different procedures J. Comp. Chem. 14 2 1504-1518 1993 KB Wiberg, PR Rablen
The accuracy of molecular dipole moments in standard electronic structure calculations Chem. Phys. Lett 319 563-568 2000 J Gauss, J Olsen, KL Bak, P Jorgensen, T Helgaker

Are we missing any? Please email us at cccbdb@nist.gov