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

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Π
2 1 yes C*V 1Σ

State 1 (3Π)

Jump to S2C1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-2112.982468
Energy at 298.15K 
HF Energy-2112.982468
Nuclear repulsion energy56.530555
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 mPW1PW91/6-31G*
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 847 803 9.16      

Unscaled Zero Point Vibrational Energy (zpe) 423.5 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 401.6 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 mPW1PW91/6-31G*
B
0.50549

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.284
C2 0.000 0.000 -1.514

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7973
C21.7973

picture of Germanium monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.125      
2 C -0.125      


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 1.493 1.493
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.614 0.000 0.000
y 0.000 -21.010 0.000
z 0.000 0.000 -24.170
Traceless
 xyz
x -2.024 0.000 0.000
y 0.000 3.382 0.000
z 0.000 0.000 -1.358
Polar
3z2-r2-2.716
x2-y2-3.604
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.198 0.000 0.000
y 0.000 3.783 0.000
z 0.000 0.000 7.936


<r2> (average value of r2) Å2
<r2> 30.852
(<r2>)1/2 5.554

State 2 (1Σ)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-2112.933805
Energy at 298.15K-2112.932604
HF Energy-2112.933805
Nuclear repulsion energy59.295697
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 mPW1PW91/6-31G*
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 961 911 4.53      

Unscaled Zero Point Vibrational Energy (zpe) 480.5 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 455.6 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 mPW1PW91/6-31G*
B
0.55615

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.271
C2 0.000 0.000 -1.443

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7135
C21.7135

picture of Germanium monocarbide state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.101      
2 C -0.101      


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 2.110 2.110
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.021 0.000 0.000
y 0.000 -24.021 0.000
z 0.000 0.000 -19.870
Traceless
 xyz
x -2.075 0.000 0.000
y 0.000 -2.075 0.000
z 0.000 0.000 4.151
Polar
3z2-r28.301
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.198 0.000 0.000
y 0.000 3.783 0.000
z 0.000 0.000 7.936


<r2> (average value of r2) Å2
<r2> 28.973
(<r2>)1/2 5.383