Jump to
S2C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -4157.593738 |
Energy at 298.15K | -4157.591973 |
HF Energy | -4157.392465 |
Nuclear repulsion energy | 208.952258 |
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(T)=FULL/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.336 |
As2 |
0.000 |
0.000 |
1.255 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5907 |
As2 | 2.5907 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -4157.553048 |
Energy at 298.15K | -4157.551294 |
HF Energy | -4157.330025 |
Nuclear repulsion energy | 210.194469 |
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(T)=FULL/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.328 |
As2 |
0.000 |
0.000 |
1.247 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5754 |
As2 | 2.5754 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability