Calculated electric quadrupole momentsThe 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
- 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.
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- 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 quadrupoles
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