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Calculated electric quadrupole moments

The 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
To change units see section: FAQ Help; Units; Choose Units; Dipole and Quadrupole

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Rules for chemical formula

Species in the CCCBDB


References dealing with electric quadrupoles
Reference DOI Squib
RH Orcutt "Influence of Molecular Quadrupole Moments on the Second Virial Coefficient" J. Chem. Phys. 39(3), 605, 1963 10.1063/1.1734300 1963Orc:605
Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974. 10.1007/b19951  1974Hel/Hel(II/6)
C Graham, DA Imrie, RE Raab "Measurement of the electric quadrupole moments of CO2, CO, N2, Cl2 and BF3" Mol. Phys. 93(1), 1998, 49-56 10.1080/002689798169429 1998Gra/Imr:49
S Hofginger, M Wendland "Method/Basis Set Dependence of the Traceless Quadrupole Moment Calculation for N2, CO2, SO2, HCl, CO, NH3, PH3, HF, and H2O" Int. J. Quantum Chem. 86, 199-217, (2002) 10.1002/qua.1625 2002Hof/Wen:199

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