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

using model chemistry: BLYP/6-31G(2df,p)

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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-1923.758929
Energy at 298.15K 
HF Energy-1923.758929
Nuclear repulsion energy9.698324
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 BLYP/6-31G(2df,p)
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 1554 1545 722.62 154.49 0.58 0.74

Unscaled Zero Point Vibrational Energy (zpe) 776.8 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 772.5 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 BLYP/6-31G(2df,p)
B
5.93176

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

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 -1.639

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.6915
H21.6915

picture of Gallium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.043      
2 H -0.043      


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 0.504 0.504
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.791 0.000 0.000
y 0.000 -15.791 0.000
z 0.000 0.000 -22.980
Traceless
 xyz
x 3.594 0.000 0.000
y 0.000 3.594 0.000
z 0.000 0.000 -7.189
Polar
3z2-r2-14.377
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 5.071 0.000 0.000
y 0.000 5.071 0.000
z 0.000 0.000 7.054


<r2> (average value of r2) Å2
<r2> 14.131
(<r2>)1/2 3.759