Jump to
S2C1
Energy calculated at CCSD/cc-pVDZ
| hartrees |
Energy at 0K | -4157.554543 |
Energy at 298.15K | |
HF Energy | -4157.388153 |
Nuclear repulsion energy | 209.457283 |
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 CCSD/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.333 |
As2 |
0.000 |
0.000 |
1.252 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5845 |
As2 | 2.5845 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD/cc-pVDZ
| hartrees |
Energy at 0K | -4157.510070 |
Energy at 298.15K | -4157.508332 |
HF Energy | -4157.325156 |
Nuclear repulsion energy | 211.759738 |
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 CCSD/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.318 |
As2 |
0.000 |
0.000 |
1.238 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5564 |
As2 | 2.5564 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability