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All results from a given calculation for MgCl (magnesium monochloride)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-659.291594
Energy at 298.15K-659.291652
HF Energy-659.148361
Nuclear repulsion energy48.518444
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 MP2/6-31+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 Σ 466 438 83.26      

Unscaled Zero Point Vibrational Energy (zpe) 232.7 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 218.9 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 MP2/6-31+G**
B
0.23935

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.304
Cl2 0.000 0.000 0.921

Atom - Atom Distances (Å)
  Mg1 Cl2
Mg12.2250
Cl22.2250

picture of magnesium monochloride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.335     0.454
2 Cl -0.335     -0.454


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 -3.517 3.517
CHELPG        
AIM        
ESP 0.000 0.000 -4.853 4.853


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.120 0.000 0.000
y 0.000 -23.120 0.000
z 0.000 0.000 -26.631
Traceless
 xyz
x 1.755 0.000 0.000
y 0.000 1.755 0.000
z 0.000 0.000 -3.510
Polar
3z2-r2-7.021
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 8.826 0.000 0.000
y 0.000 8.826 0.000
z 0.000 0.000 9.117


<r2> (average value of r2) Å2
<r2> 49.936
(<r2>)1/2 7.067