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.
 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

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

Orbitals

• 

  HOMO neutral molecule

• 

  LUMO neutral molecule

• 

  SOMO anion

IR+Raman spectrum

Neutral

Anion

Logfiles for Download

• Datei:Einfachdecker2.anion.raman.log
• Datei:Einfachdecker2.neutral.raman.log