Jump to
S2C1
Energy calculated at CISD/6-311G*
| hartrees |
Energy at 0K | -4157.495416 |
Energy at 298.15K | -4157.493649 |
HF Energy | -4157.363602 |
Nuclear repulsion energy | 208.353961 |
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 CISD/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.340 |
As2 |
0.000 |
0.000 |
1.259 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5982 |
As2 | 2.5982 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/6-311G*
| hartrees |
Energy at 0K | -4157.447479 |
Energy at 298.15K | -4157.445733 |
HF Energy | -4157.301596 |
Nuclear repulsion energy | 210.178571 |
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 CISD/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.328 |
As2 |
0.000 |
0.000 |
1.248 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5757 |
As2 | 2.5757 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability