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

Enter a sequence of element symbols followed by numbers to specify the amounts of desired elements (e.g., C6H6).
Elements may be in any order.
If only one of a given atom is desired, you may omit the number after the element symbol.
Parentheses may be used to group atoms.
Multiple specifications for an atom will be added. This means that CH3(CH2)4CH3 will be treated the same as C6H14.
To specify one or more of a given atom, use a question mark (?) after the element symbol.
To specify any number (including zero) of given element, use an asterisk (*) after the element symbol.
A comma delimited list of several species may be entered.

Species in the CCCBDB

Mostly atoms with atomic number less than than 18 (Argon). A few have Se or Br.
Six or fewer heavy atoms and twenty or fewer total atoms. Exception: Versions 8 and higher have a few substituted benzenes with more than six heavy atoms. Versions 12 and higher have bromine-containing molecules.

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