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

using model chemistry: wB97X-D/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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-1120.574665
Energy at 298.15K-1120.574635
HF Energy-1120.574665
Nuclear repulsion energy133.269261
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 wB97X-D/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 316 301 0.00      
2 Σu 609 580 188.33      
3 Πu 103 98 69.76      
3 Πu 103 98 69.76      

Unscaled Zero Point Vibrational Energy (zpe) 564.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 537.9 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 wB97X-D/6-31+G**
B
0.05008

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/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 2.189
Cl3 0.000 0.000 -2.189

Atom - Atom Distances (Å)
  Mg1 Cl2 Cl3
Mg12.18922.1892
Cl22.18924.3785
Cl32.18924.3785

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 wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.470      
2 Cl -0.235      
3 Cl -0.235      


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 -33.520 0.000 0.000
y 0.000 -33.520 0.000
z 0.000 0.000 -52.396
Traceless
 xyz
x 9.438 0.000 0.000
y 0.000 9.438 0.000
z 0.000 0.000 -18.876
Polar
3z2-r2-37.752
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 4.619 0.000 0.000
y 0.000 4.619 0.000
z 0.000 0.000 8.463


<r2> (average value of r2) Å2
<r2> 188.503
(<r2>)1/2 13.730