Jump to
S2C1
Energy calculated at B2PLYP=FULLultrafine/6-311G**
| hartrees |
Energy at 0K | -4160.020497 |
Energy at 298.15K | |
HF Energy | -4159.739110 |
Nuclear repulsion energy | 210.202562 |
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 B2PLYP=FULLultrafine/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 |
1.247 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5754 |
As2 | 2.5754 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/6-311G**
| hartrees |
Energy at 0K | -4159.978882 |
Energy at 298.15K | |
HF Energy | -4159.692287 |
Nuclear repulsion energy | 210.824277 |
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 B2PLYP=FULLultrafine/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.324 |
As2 |
0.000 |
0.000 |
1.244 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5678 |
As2 | 2.5678 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability