Jump to
S2C1
Energy calculated at QCISD/6-31G*
| hartrees |
Energy at 0K | -2163.184751 |
Energy at 298.15K | |
HF Energy | -2163.076879 |
Nuclear repulsion energy | 85.860520 |
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 QCISD/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.750 |
Ga2 |
0.000 |
0.000 |
0.734 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.4838 |
Ga2 | 2.4838 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G*
| hartrees |
Energy at 0K | -2163.176251 |
Energy at 298.15K | |
HF Energy | -2163.064568 |
Nuclear repulsion energy | 70.721151 |
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 QCISD/6-31G*
Geometric Data calculated at QCISD/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-2.125 |
Ga2 |
0.000 |
0.000 |
0.891 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 3.0155 |
Ga2 | 3.0155 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability