Jump to
S2C1
Energy calculated at QCISD/TZVP
| hartrees |
Energy at 0K | -2165.340162 |
Energy at 298.15K | |
HF Energy | -2165.109074 |
Nuclear repulsion energy | 85.238702 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.763 |
Ga2 |
0.000 |
0.000 |
0.739 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.5019 |
Ga2 | 2.5019 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/TZVP
| hartrees |
Energy at 0K | -2165.332219 |
Energy at 298.15K | |
HF Energy | -2165.098945 |
Nuclear repulsion energy | 71.462793 |
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/TZVP
Geometric Data calculated at QCISD/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-2.102 |
Ga2 |
0.000 |
0.000 |
0.882 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.9842 |
Ga2 | 2.9842 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability