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

using model chemistry: ROMP2/cc-pCVTZ

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-pCVTZ
 hartrees
Energy at 0K-82.520654
Energy at 298.15K-82.520483
HF Energy-82.305544
Nuclear repulsion energy7.470208
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-pCVTZ
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 816 816        

Unscaled Zero Point Vibrational Energy (zpe) 407.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 407.8 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-pCVTZ
B
1.19645

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

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 -1.236

Atom - Atom Distances (Å)
  O1 Li2
O11.6997
Li21.6997

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-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.525      
2 Li 0.525      


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> 9.794
(<r2>)1/2 3.130