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

using model chemistry: LSDA/3-21G*

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 LSDA/3-21G*
 hartrees
Energy at 0K-2012.171642
Energy at 298.15K-2012.172006
HF Energy-2012.171642
Nuclear repulsion energy84.449612
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/3-21G*
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 732 719 43.72      

Unscaled Zero Point Vibrational Energy (zpe) 366.2 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 359.6 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/3-21G*
B
0.37033

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.393
F2 0.000 0.000 -1.355

Atom - Atom Distances (Å)
  Ga1 F2
Ga11.7483
F21.7483

picture of Gallium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.206      
2 F -0.206      


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 1.174 1.174
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.659 0.000 0.000
y 0.000 -19.659 0.000
z 0.000 0.000 -23.894
Traceless
 xyz
x 2.117 0.000 0.000
y 0.000 2.117 0.000
z 0.000 0.000 -4.235
Polar
3z2-r2-8.470
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 4.413 0.000 0.000
y 0.000 4.413 0.000
z 0.000 0.000 4.314


<r2> (average value of r2) Å2
<r2> 34.479
(<r2>)1/2 5.872