Doppeldecker "C" model: Unterschied zwischen den Versionen
Zur Navigation springen
Zur Suche springen
K (→Mulliken) |
|||
| Zeile 37: | Zeile 37: | ||
=== 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, 17:27 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
