Jump to
S2C1
Energy calculated at QCISD/6-31G**
| hartrees |
Energy at 0K | -4153.349035 |
Energy at 298.15K | -4153.347276 |
HF Energy | -4153.216097 |
Nuclear repulsion energy | 212.404793 |
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 QCISD/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.314 |
As2 |
0.000 |
0.000 |
1.235 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5487 |
As2 | 2.5487 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G**
| hartrees |
Energy at 0K | -4153.305028 |
Energy at 298.15K | -4153.303289 |
HF Energy | -4153.152929 |
Nuclear repulsion energy | 214.269428 |
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 QCISD/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.303 |
As2 |
0.000 |
0.000 |
1.224 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5265 |
As2 | 2.5265 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability