GENERAL INFO
| Title: | TMS_cation_gas_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292177 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C3H9Si |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Si2 | 1.832530 |
| C1 | H7 | 1.095367 |
| C1 | H6 | 1.094136 |
| C1 | H5 | 1.088572 |
| Si2 | C3 | 1.832927 |
| Si2 | C4 | 1.832563 |
| C3 | H9 | 1.094713 |
| C3 | H8 | 1.094569 |
| C3 | H10 | 1.088587 |
| C4 | H11 | 1.094868 |
| C4 | H13 | 1.094677 |
| C4 | H12 | 1.088455 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -408.35692919 | Eh |
| Nuclear Repulsion | 166.13434157 | Eh |
| Electronic Energy | -574.49127076 | Eh |
| One Electron Energy | -881.12737267 | Eh |
| Two Electron Energy | 306.63610191 | Eh |
| Potential Energy | -815.12179393 | Eh |
| Kinetic Energy | 406.76486474 | Eh |
| Virial Ratio | 2.00391397 | |
| Dispersion correction | -0.005027430 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.01455 | 0.01410 | -0.00045 |
| y | -0.01546 | 0.01498 | -0.00048 |
| z | 0.03014 | -0.02649 | 0.00365 |
| μ [Debye] | 0.00944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -408.35692919 | Eh |
| Final Single Point Energy | -408.35153412 | |
| Nuclear Repulsion | 166.13434157 | Eh |
| Zero point vibrational energy | 0.10654742 | Eh |
| Dispersion correction | -0.005027430 | Eh |
| Total enthalpy | -408.23600896 | Eh |
| Final Gibbs free energy | -408.27637027 | Eh |
Report data
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