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

using model chemistry: ROHF/cc-pVTZ

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 ROHF/cc-pVTZ
 hartrees
Energy at 0K-2534.942195
Energy at 298.15K 
HF Energy-2534.942195
Nuclear repulsion energy131.296318
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 ROHF/cc-pVTZ
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 401 361 100.91      

Unscaled Zero Point Vibrational Energy (zpe) 200.3 cm-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 180.4 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 ROHF/cc-pVTZ
B
0.14772

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.761
Cl2 0.000 0.000 -1.432

Atom - Atom Distances (Å)
  Ge1 Cl2
Ge12.1925
Cl22.1925

picture of Germanium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.335      
2 Cl -0.335      


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 2.016 2.016
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.578 0.000 0.000
y 0.000 -32.388 0.000
z 0.000 0.000 -32.104
Traceless
 xyz
x 4.668 0.000 0.000
y 0.000 -2.547 0.000
z 0.000 0.000 -2.122
Polar
3z2-r2-4.243
x2-y24.810
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 72.538
(<r2>)1/2 8.517