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

using model chemistry: mPW1PW91/cc-pVTZ-PP

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 mPW1PW91/cc-pVTZ-PP
 hartrees
Energy at 0K-332.583407
Energy at 298.15K 
HF Energy-332.583407
Nuclear repulsion energy38.936197
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 mPW1PW91/cc-pVTZ-PP
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 820 820 12.96 163.29 0.11 0.20

Unscaled Zero Point Vibrational Energy (zpe) 409.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 409.8 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 mPW1PW91/cc-pVTZ-PP
B
0.50735

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVTZ-PP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.283
C2 0.000 0.000 -1.511

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7940
C21.7940

picture of Germanium monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ-PP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.269      
2 C -0.269      


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 1.927 1.927
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.479 0.000 0.000
y 0.000 -20.833 0.000
z 0.000 0.000 -24.497
Traceless
 xyz
x -1.814 0.000 0.000
y 0.000 3.654 0.000
z 0.000 0.000 -1.841
Polar
3z2-r2-3.682
x2-y2-3.645
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.521 0.000 0.000
y 0.000 4.353 0.000
z 0.000 0.000 8.746


<r2> (average value of r2) Å2
<r2> 29.993
(<r2>)1/2 5.477