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

using model chemistry: wB97X-D/Def2TZVPP

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 wB97X-D/Def2TZVPP
 hartrees
Energy at 0K-2152.296602
Energy at 298.15K 
HF Energy-2152.296602
Nuclear repulsion energy83.666461
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 wB97X-D/Def2TZVPP
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 1041 995 72.70 21.34 0.26 0.42

Unscaled Zero Point Vibrational Energy (zpe) 520.6 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 497.3 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 wB97X-D/Def2TZVPP
B
0.48899

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

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
Ge11.6192
O21.6192

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.470      
2 O -0.470      


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 3.466 3.466
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.202 0.000 0.000
y 0.000 -20.202 0.000
z 0.000 0.000 -26.659
Traceless
 xyz
x 3.229 0.000 0.000
y 0.000 3.229 0.000
z 0.000 0.000 -6.457
Polar
3z2-r2-12.914
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 3.679 0.000 0.000
y 0.000 3.679 0.000
z 0.000 0.000 5.156


<r2> (average value of r2) Å2
<r2> 30.741
(<r2>)1/2 5.544