Jump to
S2C1
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -4153.342422 |
Energy at 298.15K | -4153.340667 |
HF Energy | -4153.216131 |
Nuclear repulsion energy | 212.910444 |
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 MP3/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.311 |
As2 |
0.000 |
0.000 |
1.232 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5426 |
As2 | 2.5426 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -4153.294606 |
Energy at 298.15K | -4153.292872 |
HF Energy | -4153.152947 |
Nuclear repulsion energy | 214.547083 |
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 MP3/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.301 |
As2 |
0.000 |
0.000 |
1.222 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5232 |
As2 | 2.5232 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability