Jump to
S2C1
Energy calculated at QCISD/cc-pVDZ
| hartrees |
Energy at 0K | -4157.554990 |
Energy at 298.15K | -4157.553230 |
HF Energy | -4157.388154 |
Nuclear repulsion energy | 209.361717 |
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/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.333 |
As2 |
0.000 |
0.000 |
1.252 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5857 |
As2 | 2.5857 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/cc-pVDZ
| hartrees |
Energy at 0K | -4157.510536 |
Energy at 298.15K | -4157.508796 |
HF Energy | -4157.325159 |
Nuclear repulsion energy | 211.595169 |
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/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.319 |
As2 |
0.000 |
0.000 |
1.239 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5584 |
As2 | 2.5584 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability