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

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 C*V 1Σg
Energy calculated at LSDA/6-31G
 hartrees
Energy at 0K-2379.545459
Energy at 298.15K-2379.545625
HF Energy-2379.545459
Nuclear repulsion energy123.429415
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 Σ 354 347 69.36      

Unscaled Zero Point Vibrational Energy (zpe) 177.2 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 173.6 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
B
0.14234

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.800
Cl2 0.000 0.000 -1.459

Atom - Atom Distances (Å)
  Ga1 Cl2
Ga12.2594
Cl22.2594

picture of Gallium monochloride state 1 conformation 1
More geometry information
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 0.399      
2 Cl -0.399      


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 2.897 2.897
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.532 0.000 0.000
y 0.000 -27.532 0.000
z 0.000 0.000 -33.687
Traceless
 xyz
x 3.078 0.000 0.000
y 0.000 3.078 0.000
z 0.000 0.000 -6.155
Polar
3z2-r2-12.311
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 4.475 0.000 0.000
y 0.000 4.475 0.000
z 0.000 0.000 8.987


<r2> (average value of r2) Å2
<r2> 74.525
(<r2>)1/2 8.633