Doppeldecker "C" model: Unterschied zwischen den Versionen
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== Partial atomic charges == | == Partial atomic charges == | ||
=== Dipole Moment and polarizability === | === Dipole Moment and polarizability === | ||
Molecular coordinate system has different axises than you think. | |||
====Neutral==== | ====Neutral==== | ||
Dipole moment (field-independent basis, Debye): | Dipole moment (field-independent basis, Debye): | ||
Version vom 21. Mai 2010, 18:34 Uhr
All calculations on the B3LYP/6-311+G* level. Diffuse functions are important for the anions.
Partial atomic charges
Dipole Moment and polarizability
Molecular coordinate system has different axises than you think.
Neutral
Dipole moment (field-independent basis, Debye): X= -0.6892 Y= -0.6504 Z= 0.0000 Tot= 0.9476 ... polar still running
Anion
Dipole moment (field-independent basis, Debye): X= -9.6520 Y= -1.0846 Z= 0.0000 Tot= 9.7127 ... polar still running