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All results from a given calculation for LiO (lithium oxide)

using model chemistry: ROMP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-82.516136
Energy at 298.15K-82.515964
HF Energy-82.304860
Nuclear repulsion energy7.455305
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/cc-pVTZ
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 815 815        

Unscaled Zero Point Vibrational Energy (zpe) 407.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 407.4 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 ROMP2/cc-pVTZ
B
1.19168

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.464
Li2 0.000 0.000 -1.239

Atom - Atom Distances (Å)
  O1 Li2
O11.7031
Li21.7031

picture of lithium oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.512      
2 Li 0.512      


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> 9.822
(<r2>)1/2 3.134