Jump to
S2C1
Energy calculated at MP2/6-31G**
| hartrees |
Energy at 0K | -4153.319822 |
Energy at 298.15K | |
HF Energy | -4153.216163 |
Nuclear repulsion energy | 213.595553 |
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 MP2/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.307 |
As2 |
0.000 |
0.000 |
1.228 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5345 |
As2 | 2.5345 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/6-31G**
| hartrees |
Energy at 0K | -4153.269899 |
Energy at 298.15K | |
HF Energy | -4153.152964 |
Nuclear repulsion energy | 214.854767 |
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 MP2/6-31G**
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 |
1.220 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5196 |
As2 | 2.5196 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability