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All results from a given calculation for MgCl (magnesium monochloride)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-659.184358
Energy at 298.15K-659.184407
Nuclear repulsion energy48.306100
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/6-311G*
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 456 412 96.72      

Unscaled Zero Point Vibrational Energy (zpe) 227.8 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 206.0 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/6-311G*
B
0.23726

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.310
Cl2 0.000 0.000 0.925

Atom - Atom Distances (Å)
  Mg1 Cl2
Mg12.2348
Cl22.2348

picture of magnesium monochloride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.511 0.448   0.488
2 Cl -0.511 -0.448   -0.488


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 -3.930 3.930
CHELPG        
AIM        
ESP 0.000 0.000 -5.240 5.240


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.034 0.000 0.000
y 0.000 -23.034 0.000
z 0.000 0.000 -26.793
Traceless
 xyz
x 1.880 0.000 0.000
y 0.000 1.880 0.000
z 0.000 0.000 -3.759
Polar
3z2-r2-7.518
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 8.524 0.000 0.000
y 0.000 8.524 0.000
z 0.000 0.000 7.582


<r2> (average value of r2) Å2
<r2> 50.300
(<r2>)1/2 7.092