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

using model chemistry: M06-2X/TZVP

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 M06-2X/TZVP
 hartrees
Energy at 0K-2152.224409
Energy at 298.15K 
HF Energy-2152.224409
Nuclear repulsion energy83.333402
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 M06-2X/TZVP
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 1041 985 82.43 20.71 0.35 0.51

Unscaled Zero Point Vibrational Energy (zpe) 520.5 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 492.5 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 M06-2X/TZVP
B
0.48511

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/TZVP

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 -1.301

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6256
O21.6256

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.611      
2 O -0.611      


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 3.760 3.760
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.324 0.000 0.000
y 0.000 -20.324 0.000
z 0.000 0.000 -27.784
Traceless
 xyz
x 3.730 0.000 0.000
y 0.000 3.730 0.000
z 0.000 0.000 -7.460
Polar
3z2-r2-14.919
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 3.472 0.000 0.000
y 0.000 3.472 0.000
z 0.000 0.000 5.004


<r2> (average value of r2) Å2
<r2> 31.160
(<r2>)1/2 5.582