Jump to
S2C1
Energy calculated at QCISD/3-21G*
| hartrees |
Energy at 0K | -4137.813085 |
Energy at 298.15K | -4137.811350 |
HF Energy | -4137.642121 |
Nuclear repulsion energy | 212.081226 |
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/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.316 |
As2 |
0.000 |
0.000 |
1.236 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5526 |
As2 | 2.5526 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/3-21G*
| hartrees |
Energy at 0K | -4137.768195 |
Energy at 298.15K | |
HF Energy | -4137.578175 |
Nuclear repulsion energy | 214.162959 |
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/3-21G*
Geometric Data calculated at QCISD/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.303 |
As2 |
0.000 |
0.000 |
1.224 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5277 |
As2 | 2.5277 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability