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

using model chemistry: B97D3/aug-cc-pVDZ

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 B97D3/aug-cc-pVDZ
 hartrees
Energy at 0K-2115.893122
Energy at 298.15K 
HF Energy-2115.893122
Nuclear repulsion energy55.629289
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 B97D3/aug-cc-pVDZ
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 766 766 11.42 1069.33 0.22 0.36

Unscaled Zero Point Vibrational Energy (zpe) 383.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 383.0 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 B97D3/aug-cc-pVDZ
B
0.48950

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.288
C2 0.000 0.000 -1.538

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8264
C21.8264

picture of Germanium monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.270      
2 C -0.270      


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 1.942 1.942
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.058 0.000 0.000
y 0.000 -21.307 0.000
z 0.000 0.000 -24.889
Traceless
 xyz
x -1.960 0.000 0.000
y 0.000 3.666 0.000
z 0.000 0.000 -1.707
Polar
3z2-r2-3.413
x2-y2-3.751
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.635 0.000 0.000
y 0.000 5.110 0.000
z 0.000 0.000 9.505


<r2> (average value of r2) Å2
<r2> 31.689
(<r2>)1/2 5.629