Doppeldecker "C" model

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

 ... 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 ...)

 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

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  Mulliken charges neutral molecule

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  Mulliken charges anion

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  Mulliken charges neutral molecule

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  Mulliken charges anion

ESP (Merz Kollman)

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  Merz-Kollman esp-fit charges neutral molecule

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  Merz-Kollman esp-fit charges anion

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  Merz-Kollman esp-fit charges neutral molecule

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  Merz-Kollman esp-fit charges anion

NBO

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  NBO charges neutral molecule

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  NBO charges anion

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  NBO charges neutral molecule

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  NBO charges anion

Orbitals

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  HOMO neutral molecule

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  LUMO neutral molecule

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  SOMO anion

Downloads

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