Doppeldecker "C" model: Unterschied zwischen den Versionen

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   ... polar still running
   ... polar still running
<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 ==
== Orbitals ==

Version vom 26. Mai 2010, 16:19 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

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

Doppeldecker modell cis neutral.dipole-moment.png

 ... polar still running

Anion

 Dipole=-3.4916569,-0.4924172,0.0

Doppeldecker modell cis anion.dipole-moment.png

 ... polar still running

ESP (Merz Kollman)

NBO

Orbitals