return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: ROMP2/6-311+G(3df,2p)

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 ROMP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-1998.291921
Energy at 298.15K 
HF Energy-1998.047394
Nuclear repulsion energy71.993106
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 ROMP2/6-311+G(3df,2p)
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 768 768        

Unscaled Zero Point Vibrational Energy (zpe) 383.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 383.9 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 ROMP2/6-311+G(3df,2p)
B
0.39081

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.374
O2 0.000 0.000 -1.449

Atom - Atom Distances (Å)
  Ga1 O2
Ga11.8228
O21.8228

picture of Gallium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.587      
2 O -0.587      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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> 34.846
(<r2>)1/2 5.903