Jump to
S2C1
Energy calculated at CCD/6-311G*
| hartrees |
Energy at 0K | -2165.173711 |
Energy at 298.15K | |
HF Energy | -2165.065844 |
Nuclear repulsion energy | 81.611501 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CCD/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.841 |
Ga2 |
0.000 |
0.000 |
0.772 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.6131 |
Ga2 | 2.6131 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/6-311G*
| hartrees |
Energy at 0K | -2165.169941 |
Energy at 298.15K | |
HF Energy | -2165.056792 |
Nuclear repulsion energy | 70.975019 |
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 CCD/6-311G*
Geometric Data calculated at CCD/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-2.117 |
Ga2 |
0.000 |
0.000 |
0.888 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 3.0047 |
Ga2 | 3.0047 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability