Einfachdecker

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

Partial atomic charges

Dipole Moment

 No dipole moment in either anion or neutral molecule

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

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