GENERAL INFO
| Title: | ea_20250717_ukn0o_AlH3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5835 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Andrew, Wang |
| Formula: | H3Al |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Al1 | H2 | 1.586976 |
| Al1 | H3 | 1.586965 |
| Al1 | H4 | 1.586947 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -243.86036819063466 | Eh |
| Nuclear Repulsion | 18.24936522174369 | Eh |
| Electronic Energy | -262.10973637699237 | Eh |
| One Electron Energy | -374.77789210953654 | Eh |
| Two Electron Energy | 112.66815573254418 | Eh |
| Potential Energy | -488.78637200682095 | Eh |
| Kinetic Energy | 244.92600381618630 | Eh |
| Virial Ratio | 1.99564915276880 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -243.86036819 | Eh |
| Nuclear Repulsion | 18.24936522 | Eh |
| Zero point vibrational energy | 0.01847399 | Eh |
Report data
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