Einfachdecker

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.

Mulliken

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  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