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All results from a given calculation for GeCl (Germanium monochloride)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-18.355070
Energy at 298.15K 
HF Energy-18.355070
Nuclear repulsion energy6.412339
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 HF/LANL2DZ
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 354 318 69.39 17.08 0.41 0.58

Unscaled Zero Point Vibrational Energy (zpe) 176.9 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 159.2 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 HF/LANL2DZ
B
0.13300

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.802
Cl2 0.000 0.000 -1.509

Atom - Atom Distances (Å)
  Ge1 Cl2
Ge12.3107
Cl22.3107

picture of Germanium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.489      
2 Cl -0.489      


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 3.992 3.992
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.934 0.000 0.000
y 0.000 -26.546 0.000
z 0.000 0.000 -29.650
Traceless
 xyz
x 6.164 0.000 0.000
y 0.000 -0.754 0.000
z 0.000 0.000 -5.410
Polar
3z2-r2-10.820
x2-y24.612
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.773 0.000 0.000
y 0.000 2.151 0.000
z 0.000 0.000 7.141


<r2> (average value of r2) Å2
<r2> 34.777
(<r2>)1/2 5.897