Doppeldecker "C" model: Unterschied zwischen den Versionen

Version vom 21. Mai 2010, 19:47 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 still running
 ... polar still running

 Dipole=-3.4916569,-0.4924172,0.0
 ... polar still running

@@ Zeile 9: / Zeile 9: @@
 ====Neutral====
-   Dipole moment (field-independent basis, Debye):
+   ... Dipole still running
-    X=    -0.6892    Y=    -0.6504    Z=     0.0000  Tot=     0.9476
    ... polar still running
 ====Anion====
-   Dipole moment (field-independent basis, Debye):
+   Dipole=-3.4916569,-0.4924172,0.0
-    X=    -9.6520    Y=    -1.0846    Z=     0.0000  Tot=     9.7127
    ... polar still running