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

using model chemistry: HF/SDD

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 HF/SDD
 hartrees
Energy at 0K-78.510114
Energy at 298.15K 
HF Energy-78.510114
Nuclear repulsion energy10.370510
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 HF/SDD
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 1007 907 80.87 19.12 0.45 0.62

Unscaled Zero Point Vibrational Energy (zpe) 503.5 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 453.3 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 HF/SDD
B
0.48082

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.327
O2 0.000 0.000 -1.306

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6329
O21.6329

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.848      
2 O -0.848      


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 4.658 4.658
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.026 0.000 0.000
y 0.000 -15.026 0.000
z 0.000 0.000 -25.070
Traceless
 xyz
x 5.022 0.000 0.000
y 0.000 5.022 0.000
z 0.000 0.000 -10.045
Polar
3z2-r2-20.089
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 2.571 0.000 0.000
y 0.000 2.571 0.000
z 0.000 0.000 4.356


<r2> (average value of r2) Å2
<r2> 25.554
(<r2>)1/2 5.055