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

using model chemistry: LSDA/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1900.142268
Energy at 298.15K-1900.142689
HF Energy-1900.142268
Nuclear repulsion energy12.164894
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/STO-3G
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 1805 1616 21.72      

Unscaled Zero Point Vibrational Energy (zpe) 902.5 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 808.2 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/STO-3G
B
9.33269

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.042
H2 0.000 0.000 -1.306

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.3485
H21.3485

picture of Gallium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.085      
2 H -0.085      


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 -1.175 1.175
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.675 0.000 0.000
y 0.000 -15.675 0.000
z 0.000 0.000 -20.129
Traceless
 xyz
x 2.227 0.000 0.000
y 0.000 2.227 0.000
z 0.000 0.000 -4.454
Polar
3z2-r2-8.908
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 12.479
(<r2>)1/2 3.533