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

using model chemistry: CCSD(T)/6-31G(2df,p)

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 CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-1119.169696
Energy at 298.15K-1119.169753
HF Energy-1118.739070
Nuclear repulsion energy134.081402
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 CCSD(T)/6-31G(2df,p)
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 326 326        
2 Σu 630 630        
3 Πu 120 120        
3 Πu 120 120        

Unscaled Zero Point Vibrational Energy (zpe) 598.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 598.2 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 CCSD(T)/6-31G(2df,p)
B
0.05070

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

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 2.180
Cl3 0.000 0.000 -2.180

Atom - Atom Distances (Å)
  Mg1 Cl2 Cl3
Mg12.18042.1804
Cl22.18044.3609
Cl32.18044.3609

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 CCSD(T)/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.816      
2 Cl -0.408      
3 Cl -0.408      


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> 186.300
(<r2>)1/2 13.649