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

using model chemistry: LSDA/aug-cc-pVTZ

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 LSDA/aug-cc-pVTZ
 hartrees
Energy at 0K-2149.463021
Energy at 298.15K-2149.463082
HF Energy-2149.463021
Nuclear repulsion energy83.408857
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 LSDA/aug-cc-pVTZ
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 994 984 53.21      

Unscaled Zero Point Vibrational Energy (zpe) 496.8 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 492.1 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 LSDA/aug-cc-pVTZ
B
0.48599

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.325
O2 0.000 0.000 -1.299

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6242
O21.6242

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.579      
2 O -0.579      


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 3.176 3.176
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.495 0.000 0.000
y 0.000 -20.495 0.000
z 0.000 0.000 -26.358
Traceless
 xyz
x 2.932 0.000 0.000
y 0.000 2.932 0.000
z 0.000 0.000 -5.863
Polar
3z2-r2-11.727
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 4.123 0.000 0.000
y 0.000 4.123 0.000
z 0.000 0.000 5.941


<r2> (average value of r2) Å2
<r2> 30.904
(<r2>)1/2 5.559