Doppeldecker "C" model: Unterschied zwischen den Versionen
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KKeine Bearbeitungszusammenfassung |
K (→Neutral) |
||
| Zeile 9: | Zeile 9: | ||
====Neutral==== | ====Neutral==== | ||
Dipole moment (field-independent basis, Debye): | |||
X= -0.6892 Y= -0.6504 Z= 0.0000 Tot= 0.9476 | |||
... polar still running | ... polar still running | ||
====Anion==== | ====Anion==== | ||
Dipole=-3.4916569,-0.4924172,0.0 | Dipole=-3.4916569,-0.4924172,0.0 | ||
Version vom 26. Mai 2010, 16:07 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=-3.4916569,-0.4924172,0.0 ... polar still running
Orbitals
HOMO neutral molecule
LUMO neutral molecule
SOMO anion
