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All results from a given calculation for GaO (Gallium monoxide)

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-1998.024788
Energy at 298.15K 
HF Energy-1998.024788
Nuclear repulsion energy76.452948
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 B3PW91/6-31G*
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 720 689 2.53      

Unscaled Zero Point Vibrational Energy (zpe) 359.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 344.4 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 B3PW91/6-31G*
B
0.44069

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.352
O2 0.000 0.000 -1.364

Atom - Atom Distances (Å)
  Ga1 O2
Ga11.7166
O21.7166

picture of Gallium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.535      
2 O -0.535      


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 3.544 3.544
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.884 0.000 0.000
y 0.000 -19.884 0.000
z 0.000 0.000 -23.945
Traceless
 xyz
x 2.031 0.000 0.000
y 0.000 2.031 0.000
z 0.000 0.000 -4.061
Polar
3z2-r2-8.122
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 5.157 0.000 0.000
y 0.000 5.157 0.000
z 0.000 0.000 6.207


<r2> (average value of r2) Å2
<r2> 32.002
(<r2>)1/2 5.657