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== Partial atomic charges == | == Partial atomic charges == | ||
=== Dipole Moment === | === Dipole Moment === | ||
No dipole moment in either anion or neutral molecule | |||
=== Mulliken === | === Mulliken === | ||
<gallery widths=200px heights=200px> | |||
File:Einfachdecker2_neutral_mulliken-numbers.png | Mulliken charges neutral molecule | |||
File:Einfachdecker2_anion_mulliken-numbers.png | Mulliken charges anion | |||
<gallery> | |||
<gallery widths=200px heights=200px> | |||
File:Einfachdecker2_neutral_mulliken-colors.png | Mulliken charges neutral molecule | |||
File:Einfachdecker2_anion_mulliken-colors.png | Mulliken charges anion | |||
<gallery> | |||
[[Datei:Einfachdecker2_neutral_mulliken-numbers.png]] | |||
[[Datei:Einfachdecker2_anion_mulliken-numbers.png]] | |||
[[Datei:Einfachdecker2_neutral_mulliken-colors.png]] | |||
[[Datei:Einfachdecker2_anion_mulliken-colors.png]] | |||
=== ESP (Merz Kollman) === | === ESP (Merz Kollman) === | ||
=== NBO === | === NBO === | ||
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== IR spectrum == | == IR spectrum == | ||
== Raman spectrum == | == Raman spectrum == | ||
== Logfiles for Download == | |||
[[ | |||
Version vom 21. Mai 2010, 16:25 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
<gallery widths=200px heights=200px>
File:Einfachdecker2_neutral_mulliken-numbers.png | Mulliken charges neutral molecule
File:Einfachdecker2_anion_mulliken-numbers.png | Mulliken charges anion
<gallery>
<gallery widths=200px heights=200px>
File:Einfachdecker2_neutral_mulliken-colors.png | Mulliken charges neutral molecule
File:Einfachdecker2_anion_mulliken-colors.png | Mulliken charges anion
<gallery>
ESP (Merz Kollman)
NBO
IR spectrum
Raman spectrum
Logfiles for Download
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