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   Isotropic polarizability for W=    0.000000      259.59 Bohr**3.
   Isotropic polarizability for W=    0.000000      259.59 Bohr**3.
   Exact polarizability: 281.087 -1.254 386.926   0.000  0.000 110.771
   Exact polarizability: 250.746 -1.674 312.556   0.000  0.000 100.679


=>
=>
   alpha = 281.087   -1.254   0.000  
   alpha = 250.746   -1.674   0.000  
           -1.254 386.926    0.000
           -1.674 386.926    0.000
             0.000    0.000  110.771
             0.000    0.000  100.679


====Anion====
====Anion====
   Dipole moment (field-independent basis, Debye):
   Dipole moment (field-independent basis, Debye):
     X=    0.0000    Y=    0.0000    Z=   -0.5322 Tot=    0.5322
     X=    0.0000    Y=    0.0000    Z=     0.0000 Tot=    0.0000
   Isotropic polarizability for W=    0.000000      259.67 Bohr**3.
   Isotropic polarizability for W=    0.000000      259.59 Bohr**3.
   Exact polarizability: 281.148 -1.255 387.021   0.000  0.000 110.829
   Exact polarizability: 281.087 -1.254 386.926   0.000  0.000 110.771
 


=== Mulliken ===
=== Mulliken ===

Aktuelle Version vom 21. Mai 2010, 18:41 Uhr

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

back to Doppeldecker Overview

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

Mulliken

ESP (Merz Kollman)

NBO

Orbitals

IR+Raman spectrum

Neutral

Einfachdecker2.neutral.ir-raman.png

Anion

Einfachdecker2.anion.ir-raman.png

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