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All results from a given calculation for GaF (Gallium monofluoride)

using model chemistry: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-2022.794607
Energy at 298.15K 
HF Energy-2022.794607
Nuclear repulsion energy82.807941
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 wB97X-D/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 657 624 92.74 4.63 0.75 0.85

Unscaled Zero Point Vibrational Energy (zpe) 328.7 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 311.8 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 wB97X-D/6-31G*
B
0.35607

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.401
F2 0.000 0.000 -1.382

Atom - Atom Distances (Å)
  Ga1 F2
Ga11.7829
F21.7829

picture of Gallium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.428      
2 F -0.428      


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 1.889 1.889
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.145 0.000 0.000
y 0.000 -19.145 0.000
z 0.000 0.000 -24.922
Traceless
 xyz
x 2.888 0.000 0.000
y 0.000 2.888 0.000
z 0.000 0.000 -5.777
Polar
3z2-r2-11.554
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 4.586 0.000 0.000
y 0.000 4.586 0.000
z 0.000 0.000 4.438


<r2> (average value of r2) Å2
<r2> 35.333
(<r2>)1/2 5.944