Doppeldecker "C" model

Aus Hergipedia
Zur Navigation springen Zur Suche springen

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

back to Doppeldecker Overview

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=-3.4916569,-0.4924172,0.0
 -> Dipole=-3.4939635,-0.5105996,0.

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