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

using model chemistry: B97D3/aug-cc-pVQZ

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 B97D3/aug-cc-pVQZ
 hartrees
Energy at 0K-2153.309921
Energy at 298.15K 
HF Energy-2153.309921
Nuclear repulsion energy82.695602
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 B97D3/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 957 957 51.68 33.32 0.14 0.25

Unscaled Zero Point Vibrational Energy (zpe) 478.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 478.7 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 B97D3/aug-cc-pVQZ
B
0.47771

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.328
O2 0.000 0.000 -1.311

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6382
O21.6382

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.637      
2 O -0.637      


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 3.230 3.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.425 0.000 0.000
y 0.000 -20.425 0.000
z 0.000 0.000 -26.507
Traceless
 xyz
x 3.041 0.000 0.000
y 0.000 3.041 0.000
z 0.000 0.000 -6.083
Polar
3z2-r2-12.165
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 4.287 0.000 0.000
y 0.000 4.287 0.000
z 0.000 0.000 6.111


<r2> (average value of r2) Å2
<r2> 31.198
(<r2>)1/2 5.586