All results from a given calculation for GaCl (Gallium monochloride)
using model chemistry: PM3
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
Energy calculated at PM3
| hartrees |
Energy at 0K | |
Energy at 298.15K | -0.033764 |
HF Energy | -0.033764 |
Nuclear repulsion energy | 18.054040 |
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 PM3
Geometric Data calculated at PM3
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.817 |
Cl2 |
0.000 |
0.000 |
-1.489 |
Atom - Atom Distances (Å)
|
Ga1 |
Cl2 |
Ga1 | | 2.3063 |
Cl2 | 2.3063 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability