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

using model chemistry: LSDA/3-21G*

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 LSDA/3-21G*
 hartrees
Energy at 0K-1987.653591
Energy at 298.15K-1987.653966
HF Energy-1987.653591
Nuclear repulsion energy77.270435
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/3-21G*
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 842 827 2.30      

Unscaled Zero Point Vibrational Energy (zpe) 420.8 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 413.3 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/3-21G*
B
0.45016

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.348
O2 0.000 0.000 -1.350

Atom - Atom Distances (Å)
  Ga1 O2
Ga11.6984
O21.6984

picture of Gallium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.288      
2 O -0.288      


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 2.645 2.645
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.454 0.000 0.000
y 0.000 -20.454 0.000
z 0.000 0.000 -23.081
Traceless
 xyz
x 1.313 0.000 0.000
y 0.000 1.313 0.000
z 0.000 0.000 -2.626
Polar
3z2-r2-5.253
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 4.503 0.000 0.000
y 0.000 4.503 0.000
z 0.000 0.000 5.329


<r2> (average value of r2) Å2
<r2> 31.665
(<r2>)1/2 5.627