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

using model chemistry: HSEh1PBE/6-311G*

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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-467.655774
Energy at 298.15K-467.655810
HF Energy-467.655774
Nuclear repulsion energy13.347727
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/6-311G*
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 640 615 138.70      

Unscaled Zero Point Vibrational Energy (zpe) 320.2 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 307.3 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/6-311G*
B
0.70565

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.719
Cl2 0.000 0.000 0.303

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0219
Cl22.0219

picture of lithium chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.590      
2 Cl -0.590      


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 -7.226 7.226
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.628 0.000 0.000
y 0.000 -16.628 0.000
z 0.000 0.000 -2.846
Traceless
 xyz
x -6.891 0.000 0.000
y 0.000 -6.891 0.000
z 0.000 0.000 13.781
Polar
3z2-r227.563
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 2.583 0.000 0.000
y 0.000 2.583 0.000
z 0.000 0.000 3.738


<r2> (average value of r2) Å2
<r2> 17.941
(<r2>)1/2 4.236