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.
- Ions are indicated by placing + or - at the end of the formula (CH3+, BF4-, CO3--)
Species in the CCCBDB
- Mostly atoms with atomic number less than than 36 (Krypton), except for most of the transition metals.
See section I.B.1 for a periodic table view.
- Six or fewer heavy atoms and twenty or fewer total atoms.
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
|Comparison of atomic charges derived via different procedures
||J. Comp. Chem.
KB Wiberg, PR Rablen
|The accuracy of molecular dipole moments in standard electronic structure calculations
||Chem. Phys. Lett
J Gauss, J Olsen, KL Bak, P Jorgensen, T Helgaker
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