Jump to
S2C1
Energy calculated at QCISD/6-311G**
| hartrees |
Energy at 0K | -4157.504726 |
Energy at 298.15K | -4157.502957 |
HF Energy | -4157.363584 |
Nuclear repulsion energy | 207.852614 |
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/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.343 |
As2 |
0.000 |
0.000 |
1.262 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6045 |
As2 | 2.6045 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-311G**
| hartrees |
Energy at 0K | -4157.461537 |
Energy at 298.15K | -4157.459787 |
HF Energy | -4157.301581 |
Nuclear repulsion energy | 209.629367 |
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/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.332 |
As2 |
0.000 |
0.000 |
1.251 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5824 |
As2 | 2.5824 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability