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All results from a given calculation for GeSe (Germanium monoselenide)

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-4427.926080
Energy at 298.15K 
HF Energy-4427.926080
Nuclear repulsion energy288.448481
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 M06-2X/STO-3G
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 474 474 16.40 7.93 0.29 0.45

Unscaled Zero Point Vibrational Energy (zpe) 236.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 236.9 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 M06-2X/STO-3G
B
0.11019

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 -1.028
Se2 0.000 0.000 0.968

Atom - Atom Distances (Å)
  Ge1 Se2
Ge11.9960
Se21.9960

picture of Germanium monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.219      
2 Se -0.219      


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 -1.293 1.293
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.360 0.000 0.000
y 0.000 -30.360 0.000
z 0.000 0.000 -35.186
Traceless
 xyz
x 2.413 0.000 0.000
y 0.000 2.413 0.000
z 0.000 0.000 -4.826
Polar
3z2-r2-9.652
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 1.985 0.000 0.000
y 0.000 1.985 0.000
z 0.000 0.000 5.610


<r2> (average value of r2) Å2
<r2> 85.644
(<r2>)1/2 9.254