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All results from a given calculation for NaCl (Sodium Chloride)

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-622.486191
Energy at 298.15K-622.486697
HF Energy-622.486191
Nuclear repulsion energy41.860519
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 M06-2X/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 352 334 45.76      

Unscaled Zero Point Vibrational Energy (zpe) 175.9 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 167.2 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 M06-2X/6-31G**
B
0.21748

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.435
Cl2 0.000 0.000 0.929

Atom - Atom Distances (Å)
  Na1 Cl2
Na12.3639
Cl22.3639

picture of Sodium Chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.586      
2 Cl -0.586      


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 -8.938 8.938
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.185 0.000 0.000
y 0.000 -19.185 0.000
z 0.000 0.000 -10.964
Traceless
 xyz
x -4.111 0.000 0.000
y 0.000 -4.111 0.000
z 0.000 0.000 8.221
Polar
3z2-r216.442
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 2.559 0.000 0.000
y 0.000 2.559 0.000
z 0.000 0.000 4.328


<r2> (average value of r2) Å2
<r2> 47.593
(<r2>)1/2 6.899