GENERAL INFO
| Title: | ea_20250717_mu3tv_GaH3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5838 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Andrew, Wang |
| Formula: | H3Ga |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ga1 | H2 | 1.574524 |
| Ga1 | H3 | 1.574507 |
| Ga1 | H4 | 1.574515 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1926.07220247706755 | Eh |
| Nuclear Repulsion | 42.44306498630105 | Eh |
| Electronic Energy | -1968.51526329343505 | Eh |
| One Electron Energy | -2768.33216183108789 | Eh |
| Two Electron Energy | 799.81689853765272 | Eh |
| Potential Energy | -3850.63903799704531 | Eh |
| Kinetic Energy | 1924.56683551997776 | Eh |
| Virial Ratio | 2.00078218481650 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1926.07220248 | Eh |
| Nuclear Repulsion | 42.44306499 | Eh |
| Zero point vibrational energy | 0.0184076 | Eh |
Report data
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