Jump to
S2C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -4157.947255 |
Energy at 298.15K | -4157.945515 |
HF Energy | -4157.530808 |
Nuclear repulsion energy | 215.389108 |
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-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.296 |
As2 |
0.000 |
0.000 |
1.217 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5134 |
As2 | 2.5134 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -4157.910613 |
Energy at 298.15K | -4157.908882 |
HF Energy | -4157.469353 |
Nuclear repulsion energy | 216.438255 |
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-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.290 |
As2 |
0.000 |
0.000 |
1.212 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5012 |
As2 | 2.5012 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability