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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-1118.792474
Energy at 298.15K-1118.792389
HF Energy-1118.686013
Nuclear repulsion energy129.143824
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/6-31G
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 293 281 0.00      
2 Σu 582 558 104.22      
3 Πu 100 96 77.77      
3 Πu 100 96 77.77      

Unscaled Zero Point Vibrational Energy (zpe) 537.0 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 515.2 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 CCD/6-31G
B
0.04703

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 2.264
Cl3 0.000 0.000 -2.264

Atom - Atom Distances (Å)
  Mg1 Cl2 Cl3
Mg12.26392.2639
Cl22.26394.5278
Cl32.26394.5278

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/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 1.103      
2 Cl -0.551      
3 Cl -0.551      


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