Calculated electric dipole momentsThe 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.
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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. 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
|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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