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All results from a given calculation for GeC (Germanium monocarbide)

using model chemistry: wB97X-D/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Π
Energy calculated at wB97X-D/LANL2DZ
 hartrees
Energy at 0K-41.642592
Energy at 298.15K 
HF Energy-41.642592
Nuclear repulsion energy6.902094
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/LANL2DZ
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 733 733 6.65 27.02 0.45 0.62

Unscaled Zero Point Vibrational Energy (zpe) 366.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 366.6 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 wB97X-D/LANL2DZ
B
0.48226

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.291
C2 0.000 0.000 -1.550

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8401
C21.8401

picture of Germanium monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.370      
2 C -0.370      


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 1.877 1.877
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.458 0.000 0.000
y 0.000 -16.426 0.000
z 0.000 0.000 -21.414
Traceless
 xyz
x -1.538 0.000 0.000
y 0.000 4.510 0.000
z 0.000 0.000 -2.972
Polar
3z2-r2-5.943
x2-y2-4.032
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.481 0.000 0.000
y 0.000 3.007 0.000
z 0.000 0.000 8.684


<r2> (average value of r2) Å2
<r2> 26.881
(<r2>)1/2 5.185