Jump to
S2C1
Energy calculated at B2PLYP=FULL/6-31G**
| hartrees |
Energy at 0K | -4155.696891 |
Energy at 298.15K | |
HF Energy | -4155.639747 |
Nuclear repulsion energy | 214.820749 |
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=FULL/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.299 |
As2 |
0.000 |
0.000 |
1.221 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5200 |
As2 | 2.5200 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULL/6-31G**
| hartrees |
Energy at 0K | -4155.653844 |
Energy at 298.15K | |
HF Energy | -4155.591485 |
Nuclear repulsion energy | 215.556861 |
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=FULL/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.295 |
As2 |
0.000 |
0.000 |
1.216 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5114 |
As2 | 2.5114 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability