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All results from a given calculation for GaCl3 (Gallium trichloride)

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-3303.922312
Energy at 298.15K 
HF Energy-3303.922312
Nuclear repulsion energy510.653082
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 B1B95/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 357 341 0.00 24.84 0.11 0.20
2 A2" 128 122 20.74 0.00 0.75 0.86
3 E' 457 436 85.83 4.43 0.75 0.86
3 E' 457 436 85.84 4.43 0.75 0.86
4 E' 121 115 11.20 5.46 0.75 0.86
4 E' 121 115 11.20 5.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 820.4 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 782.4 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 B1B95/6-31G
ABC
0.06907 0.06907 0.03454

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
Cl2 0.000 2.157 0.000
Cl3 1.868 -1.079 0.000
Cl4 -1.868 -1.079 0.000

Atom - Atom Distances (Å)
  Ga1 Cl2 Cl3 Cl4
Ga12.15712.15712.1571
Cl22.15713.73623.7362
Cl32.15713.73623.7362
Cl42.15713.73623.7362

picture of Gallium trichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Ga1 Cl3 120.000 Cl2 Ga1 Cl4 120.000
Cl3 Ga1 Cl4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.848      
2 Cl -0.283      
3 Cl -0.283      
4 Cl -0.283      


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 -61.000 0.000 0.000
y 0.000 -61.000 0.000
z 0.000 0.000 -51.197
Traceless
 xyz
x -4.901 0.000 0.000
y 0.000 -4.901 0.000
z 0.000 0.000 9.803
Polar
3z2-r219.605
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 8.821 0.000 0.000
y 0.000 8.821 0.000
z 0.000 0.000 3.581


<r2> (average value of r2) Å2
<r2> 273.360
(<r2>)1/2 16.534