Einfachdecker: Unterschied zwischen den Versionen
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File:Einfachdecker2_anion_nbo-colors.png | NBO charges anion | File:Einfachdecker2_anion_nbo-colors.png | NBO charges anion | ||
</gallery> | </gallery> | ||
== Orbitals == | |||
<gallery widths=500px heights=300px> | |||
File:einfachdecker2_neutral.HOMO.png | LUMO neutral molecule | |||
File:einfachdecker2_neutral.LUMO.png | HOMO neutral molecule | |||
</gallery> | |||
<gallery widths=500px heights=300px> | |||
File:einfachdecker2_anion.SOMO.png | SOMO anion | |||
</gallery> | |||
[[Datei:einfachdecker2_neutral.HOMO.png]] | |||
[[Datei:einfachdecker2_neutral.LUMO.png]] | |||
[[Datei:einfachdecker2_anion.SOMO.png]] | |||
== IR spectrum == | == IR spectrum == | ||
Version vom 21. Mai 2010, 18:08 Uhr
All calculations on the B3LYP/6-311+G** level. Diffuse functions are important for the anions.
Partial atomic charges
Dipole Moment and polarizability
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
=>
alpha = 281.087 -1.254 0.000
-1.254 386.926 0.000
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
LUMO neutral molecule
HOMO neutral molecule
SOMO anion
