National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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

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