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

using model chemistry: LSDA/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 LSDA/cc-pVTZ-PP
 hartrees
Energy at 0K-332.267333
Energy at 298.15K 
HF Energy-332.267333
Nuclear repulsion energy39.094380
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 LSDA/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 832 832 11.05 130.61 0.12 0.22

Unscaled Zero Point Vibrational Energy (zpe) 416.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 416.0 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 LSDA/cc-pVTZ-PP
B
0.51148

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.282
C2 0.000 0.000 -1.505

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7867
C21.7867

picture of Germanium monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ-PP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.229      
2 C -0.229      


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 1.970 1.970
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.393 0.000 0.000
y 0.000 -21.003 0.000
z 0.000 0.000 -24.549
Traceless
 xyz
x -1.616 0.000 0.000
y 0.000 3.468 0.000
z 0.000 0.000 -1.851
Polar
3z2-r2-3.703
x2-y2-3.389
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.665 0.000 0.000
y 0.000 4.285 0.000
z 0.000 0.000 8.524


<r2> (average value of r2) Å2
<r2> 29.897
(<r2>)1/2 5.468