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

using model chemistry: M06-2X/6-31G(2df,p)

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 M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-2225.574069
Energy at 298.15K 
HF Energy-2225.574069
Nuclear repulsion energy178.556348
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 M06-2X/6-31G(2df,p)
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 960 914 0.00 33.92 0.12 0.21
2 Σu 1145 1090 67.36 0.00 0.00 0.00
3 Πu 228 217 49.81 0.00 0.00 0.00
3 Πu 228 217 49.81 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1280.1 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1219.1 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 M06-2X/6-31G(2df,p)
B
0.20274

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

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 1.612
O3 0.000 0.000 -1.612

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.61221.6122
O21.61223.2244
O31.61223.2244

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 M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.669      
2 O -0.335      
3 O -0.335      


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 -24.393 0.000 0.000
y 0.000 -24.393 0.000
z 0.000 0.000 -37.532
Traceless
 xyz
x 6.570 0.000 0.000
y 0.000 6.570 0.000
z 0.000 0.000 -13.139
Polar
3z2-r2-26.278
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 3.355 0.000 0.000
y 0.000 3.355 0.000
z 0.000 0.000 5.595


<r2> (average value of r2) Å2
<r2> 59.559
(<r2>)1/2 7.717