Jump to
S2C1
Energy calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ
| hartrees |
Energy at 0K | -4160.029666 |
Energy at 298.15K | |
HF Energy | -4159.899501 |
Nuclear repulsion energy | 212.205999 |
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/daug-cc-pVTZ
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 |
1.236 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5511 |
As2 | 2.5511 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ
| hartrees |
Energy at 0K | -4159.989811 |
Energy at 298.15K | |
HF Energy | -4159.853461 |
Nuclear repulsion energy | 212.622485 |
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/daug-cc-pVTZ
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 |
1.233 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5461 |
As2 | 2.5461 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability