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All results from a given calculation for GeO (Germanium monoxide)

using model chemistry: mPW1PW91/cc-pVTZ-PP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at mPW1PW91/cc-pVTZ-PP
 hartrees
Energy at 0K-369.913820
Energy at 298.15K 
HF Energy-369.913820
Nuclear repulsion energy57.546843
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 mPW1PW91/cc-pVTZ-PP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1030 1030 62.66 19.45 0.22 0.37

Unscaled Zero Point Vibrational Energy (zpe) 514.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 514.9 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 mPW1PW91/cc-pVTZ-PP
B
0.48944

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVTZ-PP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.324
O2 0.000 0.000 -1.295

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6184
O21.6184

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ-PP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.468      
2 O -0.468      


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 3.317 3.317
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.873 0.000 0.000
y 0.000 -19.873 0.000
z 0.000 0.000 -25.996
Traceless
 xyz
x 3.061 0.000 0.000
y 0.000 3.061 0.000
z 0.000 0.000 -6.122
Polar
3z2-r2-12.245
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 3.701 0.000 0.000
y 0.000 3.701 0.000
z 0.000 0.000 5.109


<r2> (average value of r2) Å2
<r2> 29.403
(<r2>)1/2 5.422