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

using model chemistry: TPSSh/3-21G

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 TPSSh/3-21G
 hartrees
Energy at 0K-2104.599462
Energy at 298.15K 
HF Energy-2104.599462
Nuclear repulsion energy55.450797
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 TPSSh/3-21G
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 786 761 6.34 42.30 0.12 0.22

Unscaled Zero Point Vibrational Energy (zpe) 392.9 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 380.6 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 TPSSh/3-21G
B
0.48636

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.289
C2 0.000 0.000 -1.543

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8323
C21.8323

picture of Germanium monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.436      
2 C -0.436      


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 1.472 1.472
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.418 0.000 0.000
y 0.000 5.506 0.000
z 0.000 0.000 7.920


<r2> (average value of r2) Å2
<r2> 31.945
(<r2>)1/2 5.652