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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 and polarizability === | === Dipole Moment and polarizability === | ||
====Neutral==== | |||
Dipole moment (field-independent basis, Debye): | Dipole moment (field-independent basis, Debye): | ||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 | X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 | ||
Isotropic polarizability for W= 0.000000 259.59 Bohr**3. | Isotropic polarizability for W= 0.000000 259.59 Bohr**3. | ||
Exact polarizability: | Exact polarizability: 250.746 -1.674 312.556 0.000 0.000 100.679 | ||
=> | => | ||
alpha = | alpha = 250.746 -1.674 0.000 | ||
-1. | -1.674 386.926 0.000 | ||
0.000 0.000 110.771 | 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 === | ||
| Zeile 45: | Zeile 53: | ||
</gallery> | </gallery> | ||
== IR spectrum == | == 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 == | == Logfiles for Download == | ||
* [[Datei:einfachdecker2.anion.raman.log]] | * [[Datei:einfachdecker2.anion.raman.log]] | ||
* [[Datei:einfachdecker2.neutral.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
