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

using model chemistry: LSDA/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 LSDA/6-31G
 hartrees
Energy at 0K-3297.712757
Energy at 298.15K-3297.713204
HF Energy-3297.712757
Nuclear repulsion energy513.914890
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/6-31G
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' 358 351 0.00      
2 A2" 124 121 13.64      
3 E' 459 450 77.15      
3 E' 459 450 77.16      
4 E' 118 116 8.66      
4 E' 118 116 8.66      

Unscaled Zero Point Vibrational Energy (zpe) 817.9 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 801.3 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/6-31G
ABC
0.06996 0.06996 0.03498

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/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 2.143 0.000
Cl3 1.856 -1.072 0.000
Cl4 -1.856 -1.072 0.000

Atom - Atom Distances (Å)
  Ga1 Cl2 Cl3 Cl4
Ga12.14342.14342.1434
Cl22.14343.71243.7124
Cl32.14343.71243.7124
Cl42.14343.71243.7124

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 LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.636      
2 Cl -0.212      
3 Cl -0.212      
4 Cl -0.212      


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 -59.489 0.000 0.000
y 0.000 -59.489 0.000
z 0.000 0.000 -51.652
Traceless
 xyz
x -3.918 0.000 0.000
y 0.000 -3.918 0.000
z 0.000 0.000 7.837
Polar
3z2-r215.674
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 9.302 0.000 0.000
y 0.000 9.302 0.000
z 0.000 0.000 3.851


<r2> (average value of r2) Å2
<r2> 269.822
(<r2>)1/2 16.426