Jump to
S2C1
Energy calculated at CCD/daug-cc-pVTZ
| hartrees |
Energy at 0K | -4157.830293 |
Energy at 298.15K | |
HF Energy | -4157.531229 |
Nuclear repulsion energy | 213.300402 |
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 CCD/daug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.309 |
As2 |
0.000 |
0.000 |
1.229 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5380 |
As2 | 2.5380 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/daug-cc-pVTZ
| hartrees |
Energy at 0K | -4157.790695 |
Energy at 298.15K | |
HF Energy | -4157.469769 |
Nuclear repulsion energy | 214.440458 |
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 CCD/daug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.302 |
As2 |
0.000 |
0.000 |
1.223 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5245 |
As2 | 2.5245 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability