GENERAL INFO
| Title: | H2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321154 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Løyland, Sverre |
| Formula: | H2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | D*H | NOp | 8 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1.18002387207 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1.18002387207 | Eh |
| Zero-point correction | 0.010064 | Eh |
| Thermal correction to Energy | 0.012425 | Eh |
| Thermal correction to Enthalpy | 0.013369 | Eh |
| Thermal correction to Gibbs Free Energy | -0.001423 | Eh |
| Sum of electronic and zero-point Energies | -1.169960 | Eh |
| Sum of electronic and thermal Energies | -1.167599 | Eh |
| Sum of electronic and thermal Enthalpies | -1.166655 | Eh |
| Sum of electronic and thermal Free Energies | -1.181447 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000IR spectrum
Selected frequency:
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