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Dipole moment (field-independent basis, Debye): | Dipole moment (field-independent basis, Debye): | ||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 | X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 | ||
Isotropic polarizability for W= 0.000000 259.59 Bohr**3. | Isotropic polarizability for W= 0.000000 259.59 Bohr**3. | ||
Version vom 21. Mai 2010, 18:58 Uhr
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
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
