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

 Dipole=-3.4916569,-0.4924172,0.0

 ... polar still running

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