Jump to
S2C1
Energy calculated at B2PLYP=FULLultrafine/3-21G*
| hartrees |
Energy at 0K | -4140.082763 |
Energy at 298.15K | |
HF Energy | -4140.025366 |
Nuclear repulsion energy | 212.888189 |
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 B2PLYP=FULLultrafine/3-21G*
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 |
1.232 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5429 |
As2 | 2.5429 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/3-21G*
| hartrees |
Energy at 0K | -4140.039385 |
Energy at 298.15K | |
HF Energy | -4139.976773 |
Nuclear repulsion energy | 213.756734 |
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 B2PLYP=FULLultrafine/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.306 |
As2 |
0.000 |
0.000 |
1.227 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5325 |
As2 | 2.5325 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability