Einfachdecker: Unterschied zwischen den Versionen
Zur Navigation springen
Zur Suche springen
Keine Bearbeitungszusammenfassung |
|||
| Zeile 17: | Zeile 17: | ||
=== ESP (Merz Kollman) === | === ESP (Merz Kollman) === | ||
<gallery widths=500px heights=500px> | |||
File:Einfachdecker2_neutral_esp-numbers.png | Mulliken charges neutral molecule | |||
File:Einfachdecker2_anion_esp-numbers.png | Mulliken charges anion | |||
</gallery> | |||
<gallery widths=500px heights=500px> | |||
File:Einfachdecker2_neutral_esp-colors.png | Mulliken charges neutral molecule | |||
File:Einfachdecker2_anion_esp-colors.png | Mulliken charges anion | |||
</gallery> | |||
=== NBO === | === NBO === | ||
Version vom 21. Mai 2010, 15:47 Uhr
All calculations on the B3LYP/6-311+G** level. Diffuse functions are important for the anions.
Partial atomic charges
Dipole Moment
No dipole moment in either anion or neutral molecule
Mulliken
-
Mulliken charges neutral molecule -
Mulliken charges anion
-
Mulliken charges neutral molecule -
Mulliken charges anion
ESP (Merz Kollman)
-
Mulliken charges neutral molecule -
Mulliken charges anion
-
Mulliken charges neutral molecule -
Mulliken charges anion
NBO
IR spectrum
Raman spectrum
Logfiles for Download
[[