GENERAL INFO
| Title: | opt_freq_neutral_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427748 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C6H12O2 |
| 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 |
|---|---|---|
| C1 | H11 | 1.090705 |
| C1 | H9 | 1.089299 |
| C1 | H10 | 1.090861 |
| C1 | C2 | 1.523847 |
| C2 | H13 | 1.091263 |
| C2 | H12 | 1.091665 |
| C2 | C3 | 1.531752 |
| C3 | H14 | 1.091429 |
| C3 | C4 | 1.531749 |
| C3 | C6 | 1.512143 |
| C4 | H16 | 1.091666 |
| C4 | H15 | 1.091264 |
| C4 | C5 | 1.523844 |
| C5 | H17 | 1.089299 |
| C5 | H18 | 1.090861 |
| C5 | H19 | 1.090704 |
| C6 | O7 | 1.350849 |
| C6 | O8 | 1.203123 |
| O7 | H20 | 0.968775 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -386.57041187372391 | Eh |
| Nuclear Repulsion | 403.07785486005855 | Eh |
| Electronic Energy | -789.64826963239921 | Eh |
| One Electron Energy | -1322.93829364140583 | Eh |
| Two Electron Energy | 533.29002400900663 | Eh |
| Potential Energy | -771.79827947533090 | Eh |
| Kinetic Energy | 385.22786760160693 | Eh |
| Virial Ratio | 2.00348506529519 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.670249090 | 1.576654789 | -0.093594301 |
| y | -7.161891151 | 6.832729456 | -0.329161695 |
| z | 1.078644492 | -0.558450264 | 0.520194228 |
| μ [Debye] | 1.582683850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -386.57041187 | Eh |
| Dispersion correction | -0.01989661 | Eh |
| Final Single Point Energy | -386.59030848 | Eh |
| Nuclear Repulsion | 403.07785486 | Eh |
| Zero point vibrational energy | 0.17643387 | Eh |
| Total enthalpy | -386.40321486 | Eh |
| Final Gibbs free energy | -386.44804422 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H11 | 1.090705 |
| C1 | H9 | 1.089299 |
| C1 | H10 | 1.090861 |
| C1 | C2 | 1.523847 |
| C2 | H13 | 1.091263 |
| C2 | H12 | 1.091665 |
| C2 | C3 | 1.531752 |
| C3 | H14 | 1.091429 |
| C3 | C4 | 1.531749 |
| C3 | C6 | 1.512143 |
| C4 | H16 | 1.091666 |
| C4 | H15 | 1.091264 |
| C4 | C5 | 1.523844 |
| C5 | H17 | 1.089299 |
| C5 | H18 | 1.090861 |
| C5 | H19 | 1.090704 |
| C6 | O7 | 1.350849 |
| C6 | O8 | 1.203123 |
| O7 | H20 | 0.968775 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -386.59580242188622 | Eh |
| Nuclear Repulsion | 403.07795474972642 | Eh |
| Electronic Energy | -789.67375693795964 | Eh |
| One Electron Energy | -1322.99310967521069 | Eh |
| Two Electron Energy | 533.31935273725105 | Eh |
| Potential Energy | -771.76641744176652 | Eh |
| Kinetic Energy | 385.17061501988030 | Eh |
| Virial Ratio | 2.00370014571837 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.670249090 | 1.575919637 | -0.094329453 |
| y | -7.161891151 | 6.829396108 | -0.332495043 |
| z | 1.078644492 | -0.558844803 | 0.519799689 |
| μ [Debye] | 1.586625078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -386.59580242 | Eh |
| Dispersion correction | -0.01989661 | Eh |
| Final Single Point Energy | -386.61569903 | Eh |
| Nuclear Repulsion | 403.07795475 | Eh |
Report data
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