Jump to
S2C1
Energy calculated at CCSD(T)/TZVP
| hartrees |
Energy at 0K | -4157.817721 |
Energy at 298.15K | -4157.815962 |
HF Energy | -4157.445606 |
Nuclear repulsion energy | 210.461558 |
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 CCSD(T)/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.326 |
As2 |
0.000 |
0.000 |
1.246 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5721 |
As2 | 2.5721 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)/TZVP
| hartrees |
Energy at 0K | -4157.776380 |
Energy at 298.15K | -4157.774637 |
HF Energy | -4157.383113 |
Nuclear repulsion energy | 212.337627 |
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 CCSD(T)/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.315 |
As2 |
0.000 |
0.000 |
1.235 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5494 |
As2 | 2.5494 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability