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S2C1
Energy calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -4160.057699 |
Energy at 298.15K | |
HF Energy | -4159.743643 |
Nuclear repulsion energy | 211.390315 |
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/6-311+G(3df,2p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.320 |
As2 |
0.000 |
0.000 |
1.240 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5609 |
As2 | 2.5609 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -4160.017513 |
Energy at 298.15K | |
HF Energy | -4159.697433 |
Nuclear repulsion energy | 211.920978 |
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/6-311+G(3df,2p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.317 |
As2 |
0.000 |
0.000 |
1.237 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5545 |
As2 | 2.5545 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability