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All results from a given calculation for GeO2 (Germanium dioxide)

using model chemistry: PBE1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-2224.925334
Energy at 298.15K 
HF Energy-2224.925334
Nuclear repulsion energy176.219680
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBE1PBE/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 887 847 0.00 45.28 0.15 0.25
2 Σu 1055 1008 86.22 0.00 0.00 0.00
3 Πu 194 185 42.52 0.00 0.00 0.00
3 Πu 194 185 42.52 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1165.0 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 1113.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-31+G**
B
0.19747

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
O2 0.000 0.000 1.634
O3 0.000 0.000 -1.634

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.63361.6336
O21.63363.2672
O31.63363.2672

picture of Germanium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Ge1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 1.208      
2 O -0.604      
3 O -0.604      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.823 0.000 0.000
y 0.000 -24.823 0.000
z 0.000 0.000 -37.830
Traceless
 xyz
x 6.503 0.000 0.000
y 0.000 6.503 0.000
z 0.000 0.000 -13.007
Polar
3z2-r2-26.014
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.229 0.000 0.000
y 0.000 3.229 0.000
z 0.000 0.000 7.008


<r2> (average value of r2) Å2
<r2> 60.911
(<r2>)1/2 7.805