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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1113.783596
Energy at 298.15K-1113.783650
HF Energy-1113.472686
Nuclear repulsion energy133.800511
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/3-21G*
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 329 315 0.00      
2 Σu 643 615 151.62      
3 Πu 117 112 64.10      
3 Πu 117 112 64.10      

Unscaled Zero Point Vibrational Energy (zpe) 603.1 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 576.9 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 CCD/3-21G*
B
0.05048

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

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
Mg12.18512.1851
Cl22.18514.3702
Cl32.18514.3702

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.755      
2 Cl -0.378      
3 Cl -0.378      


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