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All results from a given calculation for Li2O (dilithium oxide)

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-88.554417
Energy at 298.15K-88.554857
HF Energy-88.554417
Nuclear repulsion energy17.900581
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 977 875 0.00      
2 Σu 1185 1062 532.38      
3 Πu 174 155 51.16      
3 Πu 174 155 51.16      

Unscaled Zero Point Vibrational Energy (zpe) 1254.6 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 1123.5 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/STO-3G
B
0.49876

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.000
Li2 0.000 0.000 1.552
Li3 0.000 0.000 -1.552

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.55201.5520
Li21.55203.1040
Li31.55203.1040

picture of dilithium oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li2 O1 Li3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.103      
2 Li 0.052      
3 Li 0.052      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.764 0.000 0.000
y 0.000 -13.764 0.000
z 0.000 0.000 1.373
Traceless
 xyz
x -7.569 0.000 0.000
y 0.000 -7.569 0.000
z 0.000 0.000 15.137
Polar
3z2-r230.275
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 4.263 0.000 0.000
y 0.000 4.263 0.000
z 0.000 0.000 8.826


<r2> (average value of r2) Å2
<r2> 19.898
(<r2>)1/2 4.461