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

using model chemistry: PBEPBE/cc-pV(T+d)Z

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 PBEPBE/cc-pV(T+d)Z
 hartrees
Energy at 0K-2151.914995
Energy at 298.15K 
HF Energy-2151.914995
Nuclear repulsion energy82.388672
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 PBEPBE/cc-pV(T+d)Z
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 963 956 41.55 18.70 0.24 0.39

Unscaled Zero Point Vibrational Energy (zpe) 481.5 cm-1
Scaled (by 0.9926) Zero Point Vibrational Energy (zpe) 478.0 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 PBEPBE/cc-pV(T+d)Z
B
0.47417

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.329
O2 0.000 0.000 -1.315

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6443
O21.6443

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.423      
2 O -0.423      


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 2.947 2.947
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.520 0.000 0.000
y 0.000 -20.520 0.000
z 0.000 0.000 -26.117
Traceless
 xyz
x 2.798 0.000 0.000
y 0.000 2.798 0.000
z 0.000 0.000 -5.596
Polar
3z2-r2-11.193
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 3.811 0.000 0.000
y 0.000 3.811 0.000
z 0.000 0.000 5.392


<r2> (average value of r2) Å2
<r2> 31.285
(<r2>)1/2 5.593