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

using model chemistry: CCD/6-31+G**

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 CCD/6-31+G**
 hartrees
Energy at 0K-1119.037266
Energy at 298.15K-1119.037293
HF Energy-1118.729028
Nuclear repulsion energy133.755618
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 CCD/6-31+G**
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 327 308 0.00      
2 Σu 632 595 174.50      
3 Πu 112 105 65.32      
3 Πu 112 105 65.32      

Unscaled Zero Point Vibrational Energy (zpe) 590.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 556.7 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 CCD/6-31+G**
B
0.05045

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

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 2.186
Cl3 0.000 0.000 -2.186

Atom - Atom Distances (Å)
  Mg1 Cl2 Cl3
Mg12.18592.1859
Cl22.18594.3717
Cl32.18594.3717

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 CCD/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.536      
2 Cl -0.268      
3 Cl -0.268      


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> 0.000
(<r2>)1/2 0.000