Jump to
S2C1
Energy calculated at CISD/cc-pVTZ-PP
| hartrees |
Energy at 0K | -589.807543 |
Energy at 298.15K | |
HF Energy | -589.542013 |
Nuclear repulsion energy | 101.110203 |
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 CISD/cc-pVTZ-PP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.303 |
As2 |
0.000 |
0.000 |
1.224 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5279 |
As2 | 2.5279 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/cc-pVTZ-PP
| hartrees |
Energy at 0K | -589.759878 |
Energy at 298.15K | |
HF Energy | -589.480177 |
Nuclear repulsion energy | 101.731191 |
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 CISD/cc-pVTZ-PP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.295 |
As2 |
0.000 |
0.000 |
1.217 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5124 |
As2 | 2.5124 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability