Jump to
S2C1
Energy calculated at MP4=FULL/cc-pVDZ
| hartrees |
Energy at 0K | -4157.574493 |
Energy at 298.15K | -4157.572741 |
HF Energy | -4157.388123 |
Nuclear repulsion energy | 210.406641 |
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 MP4=FULL/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.327 |
As2 |
0.000 |
0.000 |
1.246 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5728 |
As2 | 2.5728 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4=FULL/cc-pVDZ
| hartrees |
Energy at 0K | -4157.528468 |
Energy at 298.15K | -4157.526734 |
HF Energy | -4157.325143 |
Nuclear repulsion energy | 212.180947 |
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 MP4=FULL/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.316 |
As2 |
0.000 |
0.000 |
1.236 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5513 |
As2 | 2.5513 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability