Jump to
S2C1
Energy calculated at QCISD(T)/6-311G*
| hartrees |
Energy at 0K | -4157.509191 |
Energy at 298.15K | |
HF Energy | -4157.363568 |
Nuclear repulsion energy | 207.536492 |
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(T)/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.345 |
As2 |
0.000 |
0.000 |
1.263 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6084 |
As2 | 2.6084 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)/6-311G*
| hartrees |
Energy at 0K | -4157.468583 |
Energy at 298.15K | |
HF Energy | -4157.301561 |
Nuclear repulsion energy | 209.175104 |
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(T)/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.334 |
As2 |
0.000 |
0.000 |
1.254 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5881 |
As2 | 2.5881 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability