National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.E.3.

Calculated electric quadrupole moments

The electric quadrupole moment is a measure of the charge distribution in a molecule. The calculated quadrupole moments are reported as symmetric matrix components in units of D Å (Debye times Angstrom) or e a02 (electron charge times bohr squared).
The currently chosen quadrupole units are D Å
See Section VII.A.8 to change units.

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Rules for chemical formula

Species in the CCCBDB


References dealing with electric quadrupoles
Title Journal Volume Issue Pages Year Authors

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