Jump to
S2C1
Energy calculated at QCISD(T)/aug-cc-pVTZ
| hartrees |
Energy at 0K | -4157.851859 |
Energy at 298.15K | -4157.850109 |
HF Energy | -4157.531227 |
Nuclear repulsion energy | 212.939153 |
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 QCISD(T)/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.311 |
As2 |
0.000 |
0.000 |
1.231 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5422 |
As2 | 2.5422 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)/aug-cc-pVTZ
| hartrees |
Energy at 0K | -4157.815124 |
Energy at 298.15K | -4157.813383 |
HF Energy | -4157.469768 |
Nuclear repulsion energy | 214.104344 |
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 QCISD(T)/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.304 |
As2 |
0.000 |
0.000 |
1.225 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5284 |
As2 | 2.5284 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability