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

Orbitals

• 

  HOMO neutral molecule

• 

  LUMO neutral molecule

• 

  SOMO anion