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All results from a given calculation for Ge2 (Germanium diatomic)

using model chemistry: LSDA/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-4148.930995
Energy at 298.15K-4148.930745
HF Energy-4148.930995
Nuclear repulsion energy227.372424
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/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 Σg 283 279 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 141.4 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 139.7 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/6-311G**
B
0.08030

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.192
Ge2 0.000 0.000 -1.192

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3832
Ge22.3832

picture of Germanium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.000      
2 Ge 0.000      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.749 0.000 0.000
y 0.000 -33.749 0.000
z 0.000 0.000 -39.927
Traceless
 xyz
x 3.089 0.000 0.000
y 0.000 3.089 0.000
z 0.000 0.000 -6.178
Polar
3z2-r2-12.356
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 8.635 0.000 0.000
y 0.000 8.635 0.000
z 0.000 0.000 18.667


<r2> (average value of r2) Å2
<r2> 113.241
(<r2>)1/2 10.641