All results from a given calculation for MgCl (magnesium monochloride)
using model chemistry: MP3/6-31+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 MP3/6-31+G**
| hartrees |
Energy at 0K | -659.301623 |
Energy at 298.15K | |
HF Energy | -659.147098 |
Nuclear repulsion energy | 48.664328 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+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 |
0.920 |
Atom - Atom Distances (Å)
|
Mg1 |
Cl2 |
Mg1 | | 2.2236 |
Cl2 | 2.2236 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability