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All results from a given calculation for MgCl2 (Magnesium dichloride)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1119.008815
Energy at 298.15K-1119.008847
HF Energy-1118.727121
Nuclear repulsion energy133.814960
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 MP2/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 329 308 0.00      
2 Σu 636 596 160.55      
3 Πu 112 105 63.35      
3 Πu 112 105 63.35      

Unscaled Zero Point Vibrational Energy (zpe) 594.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 556.9 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 MP2/6-31G**
B
0.05049

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.000
Cl2 0.000 0.000 2.185
Cl3 0.000 0.000 -2.185

Atom - Atom Distances (Å)
  Mg1 Cl2 Cl3
Mg12.18492.1849
Cl22.18494.3698
Cl32.18494.3698

picture of Magnesium dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Mg1 Cl3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.665      
2 Cl -0.333      
3 Cl -0.333      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 187.279
(<r2>)1/2 13.685