Doppeldecker "C" model: Unterschied zwischen den Versionen
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... polar still running | ... polar still running | ||
<gallery widths=500px heights=300px> | |||
File:Doppeldecker_modell_cis_neutral_mulliken-numbers.png | Mulliken charges neutral molecule | |||
File:Doppeldecker_modell_cis_anion_mulliken-numbers.png | Mulliken charges anion | |||
</gallery> | |||
<gallery widths=500px heights=300px> | |||
File:Doppeldecker_modell_cis_neutral_mulliken-colors.png | Mulliken charges neutral molecule | |||
File:Doppeldecker_modell_cis_anion_mulliken-colors.png | Mulliken charges anion | |||
</gallery> | |||
=== ESP (Merz Kollman) === | |||
<gallery widths=500px heights=300px> | |||
File:Doppeldecker_modell_cis_neutral_esp-numbers.png | Merz-Kollman esp-fit charges neutral molecule | |||
File:Doppeldecker_modell_cis_anion_esp-numbers.png | Merz-Kollman esp-fit charges anion | |||
</gallery> | |||
<gallery widths=500px heights=300px> | |||
File:Doppeldecker_modell_cis_neutral_esp-colors.png | Merz-Kollman esp-fit charges neutral molecule | |||
File:Doppeldecker_modell_cis_anion_esp-colors.png | Merz-Kollman esp-fit charges anion | |||
</gallery> | |||
=== NBO === | |||
<gallery widths=500px heights=300px> | |||
File:Doppeldecker_modell_cis_neutral_nbo-numbers.png | NBO charges neutral molecule | |||
File:Doppeldecker_modell_cis_anion_nbo-numbers.png | NBO charges anion | |||
</gallery> | |||
<gallery widths=500px heights=300px> | |||
File:Doppeldecker_modell_cis_neutral_nbo-colors.png | NBO charges neutral molecule | |||
File:Doppeldecker_modell_cis_anion_nbo-colors.png | NBO charges anion | |||
</gallery> | |||
== Orbitals == | == Orbitals == | ||
Version vom 26. Mai 2010, 16:19 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
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
