Jump to
S2C1
Energy calculated at CBS-Q
| hartrees |
Energy at 0K | -4158.109825 |
Energy at 298.15K | -4158.105962 |
HF Energy | -4153.242544 |
Nuclear repulsion energy | 213.781263 |
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 CBS-Q
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.304 |
As2 |
0.000 |
0.000 |
1.225 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5297 |
As2 | 2.5297 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CBS-Q
| hartrees |
Energy at 0K | -4158.077099 |
Energy at 298.15K | -4158.073255 |
HF Energy | -4153.179247 |
Nuclear repulsion energy | 215.540459 |
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 CBS-Q
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.296 |
As2 |
0.000 |
0.000 |
1.217 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5127 |
As2 | 2.5127 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability