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== 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): | |||
X= -0.6892 Y= -0.6504 Z= 0.0000 Tot= 0.9476 | X= -0.6892 Y= -0.6504 Z= 0.0000 Tot= 0.9476 | ||
[[Datei:doppeldecker_modell_cis_neutral.dipole-moment.png | 500px]] | |||
... polar still running | ... polar still running | ||
====Anion==== | |||
====Anion(update, for B3LYP/6-311+G* instead of B3LYP/6-311+G**==== | |||
Dipole moment (field-independent basis, Debye): | Dipole moment (field-independent basis, Debye): | ||
X= - | X= -8.8808 Y= -1.2978 Z= 0.0000 Tot= 8.9751 | ||
... polar | Dipole=-3.4939635,-0.5105996,0. (not in Debye ...) | ||
[[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 === | |||
<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 == | |||
<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> | |||
==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
