Jump to
S2C1
Energy calculated at CISD/cc-pVDZ
| hartrees |
Energy at 0K | -4157.542456 |
Energy at 298.15K | |
HF Energy | -4157.388147 |
Nuclear repulsion energy | 209.745756 |
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/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.331 |
As2 |
0.000 |
0.000 |
1.250 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5810 |
As2 | 2.5810 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/cc-pVDZ
| hartrees |
Energy at 0K | -4157.492742 |
Energy at 298.15K | |
HF Energy | -4157.325149 |
Nuclear repulsion energy | 212.034289 |
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/cc-pVDZ
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 |
1.237 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5531 |
As2 | 2.5531 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability