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All results from a given calculation for LiCl (lithium chloride)

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-467.765570
Energy at 298.15K-467.765596
HF Energy-467.765570
Nuclear repulsion energy13.092714
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 BLYP/6-31G**
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 622 617 95.23      

Unscaled Zero Point Vibrational Energy (zpe) 310.9 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 308.5 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 BLYP/6-31G**
B
0.67895

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.752
Cl2 0.000 0.000 0.309

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0613
Cl22.0613

picture of lithium chloride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.370      
2 Cl -0.370      


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 -6.832 6.832
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.735 0.000 0.000
y 0.000 -16.735 0.000
z 0.000 0.000 -2.775
Traceless
 xyz
x -6.980 0.000 0.000
y 0.000 -6.980 0.000
z 0.000 0.000 13.960
Polar
3z2-r227.920
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 2.900 0.000 0.000
y 0.000 2.900 0.000
z 0.000 0.000 4.400


<r2> (average value of r2) Å2
<r2> 18.381
(<r2>)1/2 4.287