Jump to
S2C1
Energy calculated at CCSD/6-31G**
| hartrees |
Energy at 0K | -4153.348809 |
Energy at 298.15K | |
HF Energy | -4153.216106 |
Nuclear repulsion energy | 212.526324 |
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/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.313 |
As2 |
0.000 |
0.000 |
1.234 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5472 |
As2 | 2.5472 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD/6-31G**
| hartrees |
Energy at 0K | -4153.304803 |
Energy at 298.15K | |
HF Energy | -4153.152940 |
Nuclear repulsion energy | 214.437940 |
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/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.302 |
As2 |
0.000 |
0.000 |
1.223 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5245 |
As2 | 2.5245 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability