return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Electrostatics > Dipole > Dipole

Calculated electric dipole moments

17 02 27 16 39
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.
To change units see section: FAQ Help; Units; Choose Units; Dipole and Quadrupole

Please enter the chemical formula

Rules for chemical formula

Species in the CCCBDB

References dealing with electric dipoles
Squib Reference DOI
1993Wib/Rab:1504 KB Wiberg, PR Rablen "Comparison of atomic charges derived via different procedures" J. Comp. Chem. 1993, 14, 1504-1518 10.1002/jcc.540141213
2000BAK/GAU:563 KL Bak, J Gauss, T Helgaker, P Jorgensen, J Olsen,"The accuracy of molecular dipole moments in standard electronic structure calculations" Chem. Phys. Lett. 319 (2000) 563-568 10.1016/S0009-2614(00)00198-6

Are we missing any? Please email us at