Doppeldecker "C" model: Unterschied zwischen den Versionen
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Dipole=-3.4916569,-0.4924172,0.0 | Dipole=-3.4916569,-0.4924172,0.0 | ||
... polar still running | ... polar still running | ||
== Orbitals == | |||
<gallery widths=500px heights=300px> | |||
File:doppeldecker_modell_cis_neutral.HOMO.175.png | HOMO neutral molecule | |||
File:doppeldecker_modell_cis_neutral.LUMO.176.png | LUMO neutral molecule | |||
</gallery> | |||
<gallery widths=500px heights=300px> | |||
File:doppeldecker_modell_cis_anion.SOMO.176.png | SOMO anion | |||
</gallery> | |||
[[Datei:doppeldecker_modell_cis_neutral.HOMO.175.png]] | |||
[[Datei:doppeldecker_modell_cis_neutral.LUMO.176.png]] | |||
[[Datei:doppeldecker_modell_cis_anion.SOMO.176.png]] | |||
Version vom 26. Mai 2010, 15:46 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 still running ... polar still running
Anion
Dipole=-3.4916569,-0.4924172,0.0 ... polar still running
Orbitals
HOMO neutral molecule
LUMO neutral molecule
SOMO anion
