Doppeldecker "C" model

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All calculations on the B3LYP/6-311+G* level. Diffuse functions are important for the anions.

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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

Doppeldecker modell cis neutral.dipole-moment.png

 ... polar still running

Anion(update, for B3LYP/6-311+G* instead of B3LYP/6-311+G**

 Dipole moment (field-independent basis, Debye):
   X=    -8.8808    Y=    -1.2978    Z=     0.0000  Tot=     8.9751
 Dipole=-3.4939635,-0.5105996,0. (not in Debye ...)

Doppeldecker modell cis anion.dipole-moment.png

 Isotropic polarizability for W=    0.000000      597.67 Bohr**3.
 Exact polarizability: 416.784 -44.563 521.954   0.000   0.000 854.258

Mulliken

ESP (Merz Kollman)

NBO

Orbitals

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