GENERAL INFO
| Title: | opt_freq_neutral_9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427724 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C8H8O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wb97m-d4rev ) |
| Calculation type: | Single point |
| Method: | DFT ( wb97m-d4rev ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.354594 |
| O1 | H11 | 0.967115 |
| C2 | C3 | 1.487588 |
| C2 | O10 | 1.205235 |
| C3 | C9 | 1.395375 |
| C3 | C4 | 1.404512 |
| C4 | C5 | 1.504002 |
| C4 | C6 | 1.392601 |
| C5 | H14 | 1.088365 |
| C5 | H12 | 1.087920 |
| C5 | H13 | 1.087924 |
| C6 | H15 | 1.082018 |
| C6 | C7 | 1.384572 |
| C7 | C8 | 1.385936 |
| C7 | H16 | 1.081766 |
| C8 | C9 | 1.381951 |
| C8 | H17 | 1.080823 |
| C9 | H18 | 1.078711 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -460.42938928934490 | Eh |
| Nuclear Repulsion | 498.90057818581403 | Eh |
| Electronic Energy | -959.32996820216795 | Eh |
| One Electron Energy | -1613.21367889325211 | Eh |
| Two Electron Energy | 653.88371069108416 | Eh |
| Potential Energy | -919.36507665803435 | Eh |
| Kinetic Energy | 458.93568736868946 | Eh |
| Virial Ratio | 2.00325470858285 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.781280512 | -0.163502147 | 0.617778365 |
| y | -5.375659586 | 5.266121755 | -0.109537830 |
| z | 0.061277768 | -0.076412028 | -0.015134260 |
| μ [Debye] | 1.595224184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -460.42938929 | Eh |
| Dispersion correction | -0.02340622 | Eh |
| Final Single Point Energy | -460.45279549 | Eh |
| Nuclear Repulsion | 498.90057819 | Eh |
| Zero point vibrational energy | 0.14421049 | Eh |
| Total enthalpy | -460.29901475 | Eh |
| Final Gibbs free energy | -460.34207959 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.354594 |
| O1 | H11 | 0.967115 |
| C2 | C3 | 1.487588 |
| C2 | O10 | 1.205235 |
| C3 | C9 | 1.395375 |
| C3 | C4 | 1.404512 |
| C4 | C5 | 1.504002 |
| C4 | C6 | 1.392601 |
| C5 | H14 | 1.088365 |
| C5 | H12 | 1.087920 |
| C5 | H13 | 1.087924 |
| C6 | H15 | 1.082018 |
| C6 | C7 | 1.384572 |
| C7 | C8 | 1.385936 |
| C7 | H16 | 1.081766 |
| C8 | C9 | 1.381951 |
| C8 | H17 | 1.080823 |
| C9 | H18 | 1.078711 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -460.45493887626571 | Eh |
| Nuclear Repulsion | 498.90086090708780 | Eh |
| Electronic Energy | -959.35579780428736 | Eh |
| One Electron Energy | -1613.26562728700765 | Eh |
| Two Electron Energy | 653.90982948272028 | Eh |
| Potential Energy | -919.30594096518666 | Eh |
| Kinetic Energy | 458.85100208892101 | Eh |
| Virial Ratio | 2.00349555036394 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.781280512 | -0.162995346 | 0.618285166 |
| y | -5.375659586 | 5.263665702 | -0.111993884 |
| z | 0.061277768 | -0.076383992 | -0.015106225 |
| μ [Debye] | 1.597591068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -460.45493888 | Eh |
| Dispersion correction | -0.02340622 | Eh |
| Final Single Point Energy | -460.4783451 | Eh |
| Nuclear Repulsion | 498.90086091 | Eh |
Report data
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