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=== 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, 17:47 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
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