Doppeldecker "C" model: Unterschied zwischen den Versionen

Version vom 26. Mai 2010, 16:20 Uhr

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

Molecular coordinate system has different axises than you think.

Dipole moment (field-independent basis, Debye):
   X=    -0.6892    Y=    -0.6504    Z=     0.0000  Tot=     0.9476

 ... polar still running

 Dipole=-3.4916569,-0.4924172,0.0

 ... polar still running

@@ Zeile 23: / Zeile 23: @@
    ... polar still running
+=== Mulliken ===
 <gallery widths=500px heights=300px>
 File:Doppeldecker_modell_cis_neutral_mulliken-numbers.png | Mulliken charges neutral molecule