Quelltext der Seite Doppeldecker "C" model

All calculations on the B3LYP/6-311+G* level. Diffuse functions are important for the anions.

[[Doppeldecker| back to Doppeldecker Overview]]

== Partial atomic charges ==
=== Dipole Moment and polarizability ===

Molecular coordinate system has different axises than you think.

====Neutral====
 Dipole moment (field-independent basis, Debye):
    X=    -0.6892    Y=    -0.6504    Z=     0.0000  Tot=     0.9476

[[Datei:doppeldecker_modell_cis_neutral.dipole-moment.png | 500px]]

  ... polar still running

====Anion(update, for B3LYP/6-311+G* instead of B3LYP/6-311+G**====
  Dipole moment (field-independent basis, Debye):
    X=    -8.8808    Y=    -1.2978    Z=     0.0000  Tot=     8.9751
  Dipole=-3.4939635,-0.5105996,0. (not in Debye ...)

[[Datei:doppeldecker_modell_cis_anion.dipole-moment.png | 500px]]

  Isotropic polarizability for W=    0.000000      597.67 Bohr**3.
  Exact polarizability: 416.784 -44.563 521.954   0.000   0.000 854.258

=== Mulliken ===

<gallery widths=500px heights=300px>
File:Doppeldecker_modell_cis_neutral_mulliken-numbers.png | Mulliken charges neutral molecule
File:Doppeldecker_modell_cis_anion_mulliken-numbers.png | Mulliken charges anion
</gallery>
<gallery widths=500px heights=300px>
File:Doppeldecker_modell_cis_neutral_mulliken-colors.png | Mulliken charges neutral molecule
File:Doppeldecker_modell_cis_anion_mulliken-colors.png | Mulliken charges anion
</gallery>

=== ESP (Merz Kollman) ===

<gallery widths=500px heights=300px>
File:Doppeldecker_modell_cis_neutral_esp-numbers.png | Merz-Kollman esp-fit charges neutral molecule
File:Doppeldecker_modell_cis_anion_esp-numbers.png | Merz-Kollman esp-fit charges anion
</gallery>
<gallery widths=500px heights=300px>
File:Doppeldecker_modell_cis_neutral_esp-colors.png | Merz-Kollman esp-fit charges neutral molecule
File:Doppeldecker_modell_cis_anion_esp-colors.png | Merz-Kollman esp-fit charges anion
</gallery>

=== NBO ===

<gallery widths=500px heights=300px>
File:Doppeldecker_modell_cis_neutral_nbo-numbers.png | NBO charges neutral molecule
File:Doppeldecker_modell_cis_anion_nbo-numbers.png | NBO charges anion
</gallery>
<gallery widths=500px heights=300px>
File:Doppeldecker_modell_cis_neutral_nbo-colors.png | NBO charges neutral molecule
File:Doppeldecker_modell_cis_anion_nbo-colors.png | NBO charges anion
</gallery>

== Orbitals ==
<gallery widths=500px heights=300px>
File:doppeldecker_modell_cis_neutral.HOMO.175.png | HOMO neutral molecule
File:doppeldecker_modell_cis_neutral.LUMO.176.png | LUMO neutral molecule
</gallery>
<gallery widths=500px heights=300px>
File:doppeldecker_modell_cis_anion.SOMO.176.png | SOMO anion
</gallery>

==Downloads==

* [[Datei:Doppeldecker_modell_cis_neutral.opt.log]]
* [[Datei:Doppeldecker_modell_cis_neutral.pop.log]]
* [[Datei:Doppeldecker_modell_cis_neutral.polar.log]]
* [[Datei:Doppeldecker_modell_cis_anion.opt.log]]
* [[Datei:Doppeldecker_modell_cis_anion.pop.log]]
* [[Datei:Doppeldecker_modell_cis_anion.polar.log]]