GENERAL INFO
| Title: | /DCM/ActiveCatalyst/H2 H2_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451711 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | H2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1.17332316848 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1.1733232 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.4087 | -2.0228 | -2.0228 | -0.0000 | -0.0000 | -0.0000 |
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