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Aktuelle Version vom 21. Mai 2010, 19:41 Uhr

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

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