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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


   No dipole moment in either anion or neutral molecule
====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=200px heights=200px>
<gallery widths=500px heights=300px>
File:Einfachdecker2_neutral_mulliken-numbers.png | Mulliken charges neutral molecule
File:Einfachdecker2_neutral_mulliken-numbers.png | Mulliken charges neutral molecule
File:Einfachdecker2_anion_mulliken-numbers.png | Mulliken charges anion
File:Einfachdecker2_anion_mulliken-numbers.png | Mulliken charges anion
</gallery>
</gallery>
<gallery widths=200px heights=200px>
<gallery widths=500px heights=300px>
File:Einfachdecker2_neutral_mulliken-colors.png | Mulliken charges neutral molecule
File:Einfachdecker2_neutral_mulliken-colors.png | Mulliken charges neutral molecule
File:Einfachdecker2_anion_mulliken-colors.png | Mulliken charges anion
File:Einfachdecker2_anion_mulliken-colors.png | Mulliken charges anion
</gallery>
</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) ===
<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]]


== IR spectrum ==
== Raman spectrum ==
== Logfiles for Download ==
== 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.

back to Doppeldecker Overview

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 neutral molecule

  • Mulliken charges anion

    Mulliken charges anion

  • Mulliken charges neutral molecule

    Mulliken charges neutral molecule

  • Mulliken charges anion

    Mulliken charges anion

ESP (Merz Kollman)

  • Merz-Kollman esp-fit charges neutral molecule

    Merz-Kollman esp-fit charges neutral molecule

  • Merz-Kollman esp-fit charges anion

    Merz-Kollman esp-fit charges anion

  • Merz-Kollman esp-fit charges neutral molecule

    Merz-Kollman esp-fit charges neutral molecule

  • Merz-Kollman esp-fit charges anion

    Merz-Kollman esp-fit charges anion

NBO

  • NBO charges neutral molecule

    NBO charges neutral molecule

  • NBO charges anion

    NBO charges anion

  • NBO charges neutral molecule

    NBO charges neutral molecule

  • NBO charges anion

    NBO charges anion

Orbitals

  • HOMO neutral molecule

    HOMO neutral molecule

  • LUMO neutral molecule

    LUMO neutral molecule

  • SOMO anion

    SOMO anion

IR+Raman spectrum

Neutral

Einfachdecker2.neutral.ir-raman.png

Anion

Einfachdecker2.anion.ir-raman.png

Logfiles for Download

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