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All calculations on the B3LYP/6-311+G** level. Diffuse functions are important for the anions. | All calculations on the B3LYP/6-311+G** level. Diffuse functions are important for the anions. | ||
[[Doppeldecker| back to Doppeldecker Overview]] | |||
== Partial atomic charges == | == Partial atomic charges == | ||
=== Dipole Moment === | === Dipole Moment and polarizability === | ||
====Neutral==== | |||
Dipole moment (field-independent basis, Debye): | |||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 | |||
Isotropic polarizability for W= 0.000000 259.59 Bohr**3. | |||
Exact polarizability: 250.746 -1.674 312.556 0.000 0.000 100.679 | |||
=> | |||
alpha = 250.746 -1.674 0.000 | |||
-1.674 386.926 0.000 | |||
0.000 0.000 100.679 | |||
====Anion==== | |||
Dipole moment (field-independent basis, Debye): | |||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 | |||
Isotropic polarizability for W= 0.000000 259.59 Bohr**3. | |||
Exact polarizability: 281.087 -1.254 386.926 0.000 0.000 110.771 | |||
=== Mulliken === | === Mulliken === | ||
<gallery widths=500px heights=300px> | |||
File:Einfachdecker2_neutral_mulliken-numbers.png | Mulliken charges neutral molecule | |||
File:Einfachdecker2_anion_mulliken-numbers.png | Mulliken charges anion | |||
</gallery> | |||
<gallery widths=500px heights=300px> | |||
File:Einfachdecker2_neutral_mulliken-colors.png | Mulliken charges neutral molecule | |||
File:Einfachdecker2_anion_mulliken-colors.png | Mulliken charges anion | |||
</gallery> | |||
=== ESP (Merz Kollman) === | === ESP (Merz Kollman) === | ||
<gallery widths=500px heights=300px> | |||
File:Einfachdecker2_neutral_esp-numbers.png | Merz-Kollman esp-fit charges neutral molecule | |||
File:Einfachdecker2_anion_esp-numbers.png | Merz-Kollman esp-fit charges anion | |||
</gallery> | |||
<gallery widths=500px heights=300px> | |||
File:Einfachdecker2_neutral_esp-colors.png | Merz-Kollman esp-fit charges neutral molecule | |||
File:Einfachdecker2_anion_esp-colors.png | Merz-Kollman esp-fit charges anion | |||
</gallery> | |||
=== NBO === | === NBO === | ||
<gallery widths=500px heights=300px> | |||
File:Einfachdecker2_neutral_nbo-numbers.png | NBO charges neutral molecule | |||
File:Einfachdecker2_anion_nbo-numbers.png | NBO charges anion | |||
</gallery> | |||
<gallery widths=500px heights=300px> | |||
File:Einfachdecker2_neutral_nbo-colors.png | NBO charges neutral molecule | |||
File:Einfachdecker2_anion_nbo-colors.png | NBO charges anion | |||
</gallery> | |||
== Orbitals == | |||
<gallery widths=500px heights=300px> | |||
File:einfachdecker2_neutral.HOMO.png | HOMO neutral molecule | |||
File:einfachdecker2_neutral.LUMO.png | LUMO neutral molecule | |||
</gallery> | |||
<gallery widths=500px heights=300px> | |||
File:einfachdecker2_anion.SOMO.png | SOMO anion | |||
</gallery> | |||
== IR+Raman spectrum == | |||
===Neutral=== | |||
[[Datei:einfachdecker2.neutral.ir-raman.png]] | |||
===Anion=== | |||
[[Datei:einfachdecker2.anion.ir-raman.png]] | |||
== Logfiles for Download == | |||
* [[Datei:einfachdecker2.anion.raman.log]] | |||
* [[Datei:einfachdecker2.neutral.raman.log]] | |||
Aktuelle Version vom 21. Mai 2010, 18:41 Uhr
All calculations on the B3LYP/6-311+G** level. Diffuse functions are important for the anions.
Partial atomic charges
Dipole Moment and polarizability
Neutral
Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Isotropic polarizability for W= 0.000000 259.59 Bohr**3. Exact polarizability: 250.746 -1.674 312.556 0.000 0.000 100.679
=>
alpha = 250.746 -1.674 0.000
-1.674 386.926 0.000
0.000 0.000 100.679
Anion
Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Isotropic polarizability for W= 0.000000 259.59 Bohr**3. Exact polarizability: 281.087 -1.254 386.926 0.000 0.000 110.771
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
IR+Raman spectrum
Neutral
Anion
