GENERAL INFO
| Title: | Me3SiH_gas_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305297 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C3H10Si |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Si2 | 1.884511 |
| C1 | H6 | 1.091314 |
| C1 | H5 | 1.090677 |
| C1 | H7 | 1.090590 |
| Si2 | C3 | 1.885308 |
| Si2 | C4 | 1.884443 |
| Si2 | H8 | 1.491161 |
| C3 | H11 | 1.091291 |
| C3 | H10 | 1.090704 |
| C3 | H9 | 1.090688 |
| C4 | H13 | 1.091238 |
| C4 | H14 | 1.090750 |
| C4 | H12 | 1.090537 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -409.24632905 | Eh |
| Nuclear Repulsion | 174.64444394 | Eh |
| Electronic Energy | -583.89077299 | Eh |
| One Electron Energy | -908.14280634 | Eh |
| Two Electron Energy | 324.25203335 | Eh |
| Potential Energy | -816.85122511 | Eh |
| Kinetic Energy | 407.60489606 | Eh |
| Virial Ratio | 2.00402702 | |
| Dispersion correction | -0.005448273 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.21005 | -0.17682 | 0.03323 |
| y | 0.14586 | -0.12527 | 0.02059 |
| z | 1.41218 | -1.20039 | 0.21179 |
| μ [Debye] | 0.54741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -409.24632905 | Eh |
| Final Single Point Energy | -409.24039216 | |
| Nuclear Repulsion | 174.64444394 | Eh |
| Zero point vibrational energy | 0.12255527 | Eh |
| Dispersion correction | -0.005448273 | Eh |
| Total enthalpy | -409.10952185 | Eh |
| Final Gibbs free energy | -409.14800529 | Eh |
Report data
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