Doppeldecker "C" model: Unterschied zwischen den Versionen
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... polar still running | ... polar still running | ||
====Anion==== | ====Anion(update, for B3LYP/6-311+G* instead of B3LYP/6-311+G**==== | ||
Dipole=-3. | Dipole moment (field-independent basis, Debye): | ||
X= -8.8808 Y= -1.2978 Z= 0.0000 Tot= 8.9751 | |||
Dipole=-3.4939635,-0.5105996,0. (not in Debye ...) | |||
[[Datei:doppeldecker_modell_cis_anion.dipole-moment.png | 500px]] | [[Datei:doppeldecker_modell_cis_anion.dipole-moment.png | 500px]] | ||
... | Isotropic polarizability for W= 0.000000 597.67 Bohr**3. | ||
Exact polarizability: 416.784 -44.563 521.954 0.000 0.000 854.258 | |||
=== Mulliken === | === Mulliken === | ||
<gallery widths=500px heights=300px> | <gallery widths=500px heights=300px> | ||
| Zeile 37: | Zeile 38: | ||
=== ESP (Merz Kollman) === | === ESP (Merz Kollman) === | ||
<gallery widths=500px heights=300px> | <gallery widths=500px heights=300px> | ||
File:Doppeldecker_modell_cis_neutral_esp-numbers.png | Merz-Kollman esp-fit charges neutral molecule | File:Doppeldecker_modell_cis_neutral_esp-numbers.png | Merz-Kollman esp-fit charges neutral molecule | ||
| Zeile 47: | Zeile 49: | ||
=== NBO === | === NBO === | ||
<gallery widths=500px heights=300px> | <gallery widths=500px heights=300px> | ||
File:Doppeldecker_modell_cis_neutral_nbo-numbers.png | NBO charges neutral molecule | File:Doppeldecker_modell_cis_neutral_nbo-numbers.png | NBO charges neutral molecule | ||
| Zeile 64: | Zeile 67: | ||
File:doppeldecker_modell_cis_anion.SOMO.176.png | SOMO anion | File:doppeldecker_modell_cis_anion.SOMO.176.png | SOMO anion | ||
</gallery> | </gallery> | ||
==Downloads== | |||
* [[Datei:Doppeldecker_modell_cis_neutral.opt.log]] | |||
* [[Datei:Doppeldecker_modell_cis_neutral.pop.log]] | |||
* [[Datei:Doppeldecker_modell_cis_neutral.polar.log]] | |||
* [[Datei:Doppeldecker_modell_cis_anion.opt.log]] | |||
* [[Datei:Doppeldecker_modell_cis_anion.pop.log]] | |||
* [[Datei:Doppeldecker_modell_cis_anion.polar.log]] | |||
Aktuelle Version vom 27. Mai 2010, 15:40 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(update, for B3LYP/6-311+G* instead of B3LYP/6-311+G**
Dipole moment (field-independent basis, Debye): X= -8.8808 Y= -1.2978 Z= 0.0000 Tot= 8.9751 Dipole=-3.4939635,-0.5105996,0. (not in Debye ...)
Isotropic polarizability for W= 0.000000 597.67 Bohr**3. Exact polarizability: 416.784 -44.563 521.954 0.000 0.000 854.258
Mulliken
Mulliken charges neutral molecule
Mulliken charges anion
Mulliken charges neutral molecule
Mulliken charges anion
ESP (Merz Kollman)
Merz-Kollman esp-fit charges neutral molecule
Merz-Kollman esp-fit charges anion
Merz-Kollman esp-fit charges neutral molecule
Merz-Kollman esp-fit charges anion
NBO
NBO charges neutral molecule
NBO charges anion
NBO charges neutral molecule
NBO charges anion
Orbitals
HOMO neutral molecule
LUMO neutral molecule
SOMO anion
