Jump to
S2C1
Energy calculated at QCISD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -2165.538792 |
Energy at 298.15K | |
HF Energy | -2165.159946 |
Nuclear repulsion energy | 88.684548 |
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)=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.694 |
Ga2 |
0.000 |
0.000 |
0.710 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.4046 |
Ga2 | 2.4046 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -2165.525962 |
Energy at 298.15K | |
HF Energy | -2165.148822 |
Nuclear repulsion energy | 72.769919 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)=FULL/cc-pVQZ
Geometric Data calculated at QCISD(T)=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-2.065 |
Ga2 |
0.000 |
0.000 |
0.866 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.9305 |
Ga2 | 2.9305 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability