Jump to
S2C1
Energy calculated at MP2=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -4157.903758 |
Energy at 298.15K | |
HF Energy | -4157.529718 |
Nuclear repulsion energy | 217.327160 |
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=FULL/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.284 |
As2 |
0.000 |
0.000 |
1.207 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4909 |
As2 | 2.4909 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -4157.858403 |
Energy at 298.15K | |
HF Energy | -4157.467984 |
Nuclear repulsion energy | 218.201636 |
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=FULL/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.279 |
As2 |
0.000 |
0.000 |
1.202 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4810 |
As2 | 2.4810 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability