Einfachdecker: Unterschied zwischen den Versionen
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=== ESP (Merz Kollman) === | === ESP (Merz Kollman) === | ||
<gallery widths=500px heights=500px> | <gallery widths=500px heights=500px> | ||
File:Einfachdecker2_neutral_esp-numbers.png | | File:Einfachdecker2_neutral_esp-numbers.png | Merz-Kollman esp-fit charges neutral molecule | ||
File:Einfachdecker2_anion_esp-numbers.png | | File:Einfachdecker2_anion_esp-numbers.png | Merz-Kollman esp-fit charges anion | ||
</gallery> | </gallery> | ||
<gallery widths=500px heights=500px> | <gallery widths=500px heights=500px> | ||
File:Einfachdecker2_neutral_esp-colors.png | | File:Einfachdecker2_neutral_esp-colors.png | Merz-Kollman esp-fit charges neutral molecule | ||
File:Einfachdecker2_anion_esp-colors.png | | File:Einfachdecker2_anion_esp-colors.png | Merz-Kollman esp-fit charges anion | ||
</gallery> | </gallery> | ||
[[Datei:Einfachdecker2_neutral_esp-numbers.png]] | |||
[[Datei:Einfachdecker2_anion_esp-numbers.png]] | |||
[[Datei:Einfachdecker2_neutral_esp-colors.png]] | |||
[[Datei:Einfachdecker2_anion_esp-colors.png]] | |||
=== NBO === | === NBO === | ||
<gallery widths=500px heights=500px> | |||
File:Einfachdecker2_neutral_nbo-numbers.png | NBO charges neutral molecule | |||
File:Einfachdecker2_anion_nbo-numbers.png | NBO charges anion | |||
</gallery> | |||
<gallery widths=500px heights=500px> | |||
File:Einfachdecker2_neutral_nbo-colors.png | NBO charges neutral molecule | |||
File:Einfachdecker2_anion_nbo-colors.png | NBO charges anion | |||
</gallery> | |||
[[Datei:Einfachdecker2_neutral_nbo-numbers.png]] | |||
[[Datei:Einfachdecker2_anion_nbo-numbers.png]] | |||
[[Datei:Einfachdecker2_neutral_nbo-colors.png]] | |||
[[Datei:Einfachdecker2_anion_nbo-colors.png]] | |||
== IR spectrum == | == IR spectrum == | ||
Version vom 21. Mai 2010, 16:28 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)
-
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
IR spectrum
Raman spectrum
Logfiles for Download
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