Einfachdecker: Unterschied zwischen den Versionen

Version vom 21. Mai 2010, 18:58 Uhr

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

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

 Isotropic polarizability for W=    0.000000      259.59 Bohr**3.

@@ Zeile 2: / Zeile 2: @@
 == Partial atomic charges ==
-=== Dipole Moment ===
+=== Dipole Moment and polarizability ===
+  Dipole moment (field-independent basis, Debye):
+    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
-   No dipole moment in either anion or neutral molecule
+   Isotropic polarizability for W=    0.000000      259.59 Bohr**3.
 === Mulliken ===
@@ Zeile 39: / Zeile 42: @@
 == Raman spectrum ==
 == Logfiles for Download ==
-[[