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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-1923.001268
Energy at 298.15K 
HF Energy-1922.978087
Nuclear repulsion energy9.736437
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 B2PLYP=FULLultrafine/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 1569 1488 744.15 224.23 0.65 0.79

Unscaled Zero Point Vibrational Energy (zpe) 784.3 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 744.1 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 B2PLYP=FULLultrafine/6-31G*
B
5.97847

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

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 -1.632

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.6849
H21.6849

picture of Gallium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.090      
2 H -0.090      


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 0.190 0.190
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.870 0.000 0.000
y 0.000 -15.870 0.000
z 0.000 0.000 -23.396
Traceless
 xyz
x 3.763 0.000 0.000
y 0.000 3.763 0.000
z 0.000 0.000 -7.527
Polar
3z2-r2-15.054
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 4.564 0.000 0.000
y 0.000 4.564 0.000
z 0.000 0.000 6.089


<r2> (average value of r2) Å2
<r2> 14.230
(<r2>)1/2 3.772