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All results from a given calculation for GaH (Gallium monohydride)

using model chemistry: PBE1PBE/Def2TZVPP

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 PBE1PBE/Def2TZVPP
 hartrees
Energy at 0K-1925.158247
Energy at 298.15K 
HF Energy-1925.158247
Nuclear repulsion energy9.757377
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 PBE1PBE/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 1589 1589 780.68 312.68 0.53 0.69

Unscaled Zero Point Vibrational Energy (zpe) 794.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 794.5 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 PBE1PBE/Def2TZVPP
B
6.00421

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.053
H2 0.000 0.000 -1.629

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.6812
H21.6812

picture of Gallium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.166      
2 H -0.166      


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 0.388 0.388
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.627 0.000 0.000
y 0.000 -15.627 0.000
z 0.000 0.000 -23.328
Traceless
 xyz
x 3.850 0.000 0.000
y 0.000 3.850 0.000
z 0.000 0.000 -7.701
Polar
3z2-r2-15.402
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 4.920 0.000 0.000
y 0.000 4.920 0.000
z 0.000 0.000 6.852


<r2> (average value of r2) Å2
<r2> 14.102
(<r2>)1/2 3.755