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

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-1120.074050
Energy at 298.15K-1120.074022
Nuclear repulsion energy132.852872
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 PBEPBE/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 311 307 0.00      
2 Σu 602 594 142.16      
3 Πu 106 105 53.28      
3 Πu 106 105 53.28      

Unscaled Zero Point Vibrational Energy (zpe) 562.6 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 554.9 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 PBEPBE/6-31G**
B
0.04977

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/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 2.201
Cl3 0.000 0.000 -2.201

Atom - Atom Distances (Å)
  Mg1 Cl2 Cl3
Mg12.20072.2007
Cl22.20074.4014
Cl32.20074.4014

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 PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.502      
2 Cl -0.251      
3 Cl -0.251      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.438 0.000 0.000
y 0.000 -33.438 0.000
z 0.000 0.000 -49.748
Traceless
 xyz
x 8.155 0.000 0.000
y 0.000 8.155 0.000
z 0.000 0.000 -16.311
Polar
3z2-r2-32.622
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 4.564 0.000 0.000
y 0.000 4.564 0.000
z 0.000 0.000 9.096


<r2> (average value of r2) Å2
<r2> 188.946
(<r2>)1/2 13.746