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

using model chemistry: B97D3/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-2153.207859
Energy at 298.15K 
HF Energy-2153.207859
Nuclear repulsion energy81.638731
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-pVDZ
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 927 927 51.63 33.62 0.14 0.25

Unscaled Zero Point Vibrational Energy (zpe) 463.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 463.6 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-pVDZ
B
0.46558

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.332
O2 0.000 0.000 -1.328

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6594
O21.6594

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-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.768      
2 O -0.768      


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 3.284 3.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.544 0.000 0.000
y 0.000 -20.544 0.000
z 0.000 0.000 -26.455
Traceless
 xyz
x 2.955 0.000 0.000
y 0.000 2.955 0.000
z 0.000 0.000 -5.911
Polar
3z2-r2-11.822
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 4.159 0.000 0.000
y 0.000 4.159 0.000
z 0.000 0.000 6.215


<r2> (average value of r2) Å2
<r2> 31.685
(<r2>)1/2 5.629