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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-467.009192
Energy at 298.15K-467.009222
HF Energy-467.009192
Nuclear repulsion energy13.028418
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 HF/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 630 569 130.10      

Unscaled Zero Point Vibrational Energy (zpe) 315.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 284.3 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 HF/6-31G**
B
0.67229

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.761
Cl2 0.000 0.000 0.311

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0715
Cl22.0715

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 HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.502      
2 Cl -0.502      


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 -7.647 7.647
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.435 0.000 0.000
y 0.000 -16.435 0.000
z 0.000 0.000 -1.827
Traceless
 xyz
x -7.304 0.000 0.000
y 0.000 -7.304 0.000
z 0.000 0.000 14.609
Polar
3z2-r229.218
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 2.123 0.000 0.000
y 0.000 2.123 0.000
z 0.000 0.000 3.071


<r2> (average value of r2) Å2
<r2> 18.166
(<r2>)1/2 4.262