GENERAL INFO
| Title: | Me3SiF_gas_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305303 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C3H9FSi |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Si2 | 1.871819 |
| C1 | H7 | 1.091728 |
| C1 | H8 | 1.090795 |
| C1 | H6 | 1.090590 |
| Si2 | C5 | 1.871593 |
| Si2 | C3 | 1.871293 |
| Si2 | F4 | 1.629225 |
| C3 | H11 | 1.091538 |
| C3 | H9 | 1.090747 |
| C3 | H10 | 1.090711 |
| C5 | H14 | 1.091910 |
| C5 | H13 | 1.090721 |
| C5 | H12 | 1.090628 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -508.38045719 | Eh |
| Nuclear Repulsion | 249.56959975 | Eh |
| Electronic Energy | -757.95005694 | Eh |
| One Electron Energy | -1196.68073796 | Eh |
| Two Electron Energy | 438.73068102 | Eh |
| Potential Energy | -1014.45461593 | Eh |
| Kinetic Energy | 506.07415874 | Eh |
| Virial Ratio | 2.00455723 | |
| Dispersion correction | -0.005557523 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.39895 | -1.27091 | 0.12804 |
| y | -0.50003 | 0.45569 | -0.04434 |
| z | 7.58302 | -6.89856 | 0.68445 |
| μ [Debye] | 1.77350 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -508.38045719 | Eh |
| Final Single Point Energy | -508.37350072 | |
| Nuclear Repulsion | 249.56959975 | Eh |
| Zero point vibrational energy | 0.1170359 | Eh |
| Dispersion correction | -0.005557523 | Eh |
| Total enthalpy | -508.24731041 | Eh |
| Final Gibbs free energy | -508.28806875 | Eh |
Report data
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