Jump to
S2C1
Energy calculated at CCSD=FULL/6-31G*
| hartrees |
Energy at 0K | -4153.408939 |
Energy at 298.15K | |
HF Energy | -4153.216180 |
Nuclear repulsion energy | 214.302393 |
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=FULL/6-31G*
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 | | 2.5261 |
As2 | 2.5261 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD=FULL/6-31G*
| hartrees |
Energy at 0K | -4153.364718 |
Energy at 298.15K | -4153.362986 |
HF Energy | -4153.152998 |
Nuclear repulsion energy | 216.085787 |
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=FULL/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.292 |
As2 |
0.000 |
0.000 |
1.213 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5052 |
As2 | 2.5052 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability