Doppeldecker "C" model: Unterschied zwischen den Versionen
Zur Navigation springen
Zur Suche springen
K (Die Seite wurde neu angelegt: „All calculations on the B3LYP/6-311+G* level. Diffuse functions are important for the anions. back to Doppeldecker Overview == Partial atomic …“) |
|||
| Zeile 5: | Zeile 5: | ||
== Partial atomic charges == | == Partial atomic charges == | ||
=== Dipole Moment and polarizability === | === Dipole Moment and polarizability === | ||
Molecular coordinate system has different axises than you think. | |||
====Neutral==== | ====Neutral==== | ||
Dipole moment (field-independent basis, Debye): | Dipole moment (field-independent basis, Debye): | ||
Version vom 21. Mai 2010, 19:34 Uhr
All calculations on the B3LYP/6-311+G* level. Diffuse functions are important for the anions.
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 moment (field-independent basis, Debye): X= -9.6520 Y= -1.0846 Z= 0.0000 Tot= 9.7127 ... polar still running