Jump to
S2C1
Energy calculated at CCD/3-21G
| hartrees |
Energy at 0K | -4137.356244 |
Energy at 298.15K | -4137.354460 |
HF Energy | -4137.289100 |
Nuclear repulsion energy | 201.746662 |
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 CCD/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.384 |
As2 |
0.000 |
0.000 |
1.300 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6833 |
As2 | 2.6833 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/3-21G
| hartrees |
Energy at 0K | -4137.311743 |
Energy at 298.15K | -4137.309967 |
HF Energy | -4137.227948 |
Nuclear repulsion energy | 203.495539 |
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 CCD/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.372 |
As2 |
0.000 |
0.000 |
1.289 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6602 |
As2 | 2.6602 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability