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

using model chemistry: HSEh1PBE/TZVP

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 HSEh1PBE/TZVP
 hartrees
Energy at 0K-1999.721604
Energy at 298.15K 
HF Energy-1999.721604
Nuclear repulsion energy76.447425
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 HSEh1PBE/TZVP
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 718 689 6.65 436.14 0.09 0.16

Unscaled Zero Point Vibrational Energy (zpe) 358.8 cm-1
Scaled (by 0.9601) 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 HSEh1PBE/TZVP
B
0.44062

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

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 -1.365

Atom - Atom Distances (Å)
  Ga1 O2
Ga11.7167
O21.7167

picture of Gallium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.489      
2 O -0.489      


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 3.759 3.759
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.795 0.000 0.000
y 0.000 -19.795 0.000
z 0.000 0.000 -24.553
Traceless
 xyz
x 2.379 0.000 0.000
y 0.000 2.379 0.000
z 0.000 0.000 -4.758
Polar
3z2-r2-9.516
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 5.293 0.000 0.000
y 0.000 5.293 0.000
z 0.000 0.000 6.803


<r2> (average value of r2) Å2
<r2> 32.094
(<r2>)1/2 5.665