Einfachdecker: Unterschied zwischen den Versionen

Version vom 21. Mai 2010, 18:36 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: 281.087  -1.254 386.926   0.000   0.000 110.771

=>

 alpha = 281.087   -1.254    0.000 
          -1.254  386.926    0.000
           0.000    0.000  110.771

Anion

 Dipole moment (field-independent basis, Debye):
   X=     0.0000    Y=     0.0000    Z=    -0.5322  Tot=     0.5322
 Isotropic polarizability for W=    0.000000      259.67 Bohr**3.
 Exact polarizability: 281.148  -1.255 387.021   0.000   0.000 110.829