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

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-2383.134239
Energy at 298.15K 
HF Energy-2383.134239
Nuclear repulsion energy124.825957
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 M06-2X/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 362 344 106.74 17.01 0.63 0.77

Unscaled Zero Point Vibrational Energy (zpe) 180.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 171.8 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 M06-2X/6-31G**
B
0.14558

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.791
Cl2 0.000 0.000 -1.443

Atom - Atom Distances (Å)
  Ga1 Cl2
Ga12.2341
Cl22.2341

picture of Gallium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.314      
2 Cl -0.314      


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 2.431 2.431
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.751 0.000 0.000
y 0.000 -27.751 0.000
z 0.000 0.000 -33.642
Traceless
 xyz
x 2.945 0.000 0.000
y 0.000 2.945 0.000
z 0.000 0.000 -5.891
Polar
3z2-r2-11.782
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 5.608 0.000 0.000
y 0.000 5.608 0.000
z 0.000 0.000 8.741


<r2> (average value of r2) Å2
<r2> 73.360
(<r2>)1/2 8.565