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All results from a given calculation for GaCl (Gallium monochloride)

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σg
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-2355.491096
Energy at 298.15K 
HF Energy-2355.491096
Nuclear repulsion energy144.471260
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/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 469 383 54.77 5.74 0.22 0.36

Unscaled Zero Point Vibrational Energy (zpe) 234.4 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 191.4 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 HF/STO-3G
B
0.19501

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.684
Cl2 0.000 0.000 -1.247

Atom - Atom Distances (Å)
  Ga1 Cl2
Ga11.9303
Cl21.9303

picture of Gallium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.391      
2 Cl -0.391      


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 0.784 0.784
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.785 0.000 0.000
y 0.000 -24.785 0.000
z 0.000 0.000 -32.966
Traceless
 xyz
x 4.090 0.000 0.000
y 0.000 4.090 0.000
z 0.000 0.000 -8.181
Polar
3z2-r2-16.362
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 3.009 0.000 0.000
y 0.000 3.009 0.000
z 0.000 0.000 3.295


<r2> (average value of r2) Å2
<r2> 58.094
(<r2>)1/2 7.622