Doppeldecker "C" model: Unterschied zwischen den Versionen
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=== ESP (Merz Kollman) === | === ESP (Merz Kollman) === | ||
[[Datei:Doppeldecker_modell_cis_neutral_esp-numbers.png]] | |||
[[Datei:Doppeldecker_modell_cis_anion_esp-numbers.png]] | |||
[[Datei:Doppeldecker_modell_cis_neutral_esp-colors.png]] | |||
[[Datei:Doppeldecker_modell_cis_anion_esp-colors.png]] | |||
<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 | ||
Version vom 26. Mai 2010, 15:27 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
-
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
