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

using model chemistry: B2PLYP/6-311G*

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 B2PLYP/6-311G*
 hartrees
Energy at 0K-2114.416116
Energy at 298.15K 
HF Energy-2114.359177
Nuclear repulsion energy56.788885
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 B2PLYP/6-311G*
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 860 860 9.75      

Unscaled Zero Point Vibrational Energy (zpe) 429.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 429.8 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 B2PLYP/6-311G*
B
0.51012

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

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 -1.507

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7891
C21.7891

picture of Germanium monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.304      
2 C -0.304      


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 1.946 1.946
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.995 0.000 0.000
y 0.000 -21.398 0.000
z 0.000 0.000 -25.061
Traceless
 xyz
x -1.765 0.000 0.000
y 0.000 3.630 0.000
z 0.000 0.000 -1.865
Polar
3z2-r2-3.730
x2-y2-3.597
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.827 0.000 0.000
y 0.000 3.657 0.000
z 0.000 0.000 8.466


<r2> (average value of r2) Å2
<r2> 31.050
(<r2>)1/2 5.572