GENERAL INFO
| Title: | Xylene_n |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/473951 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C8H10 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H8 | 1.085250 |
| C1 | C2 | 1.392110 |
| C1 | C6 | 1.388930 |
| C2 | H9 | 1.085252 |
| C2 | C3 | 1.388934 |
| C3 | C10 | 1.507646 |
| C3 | C4 | 1.396001 |
| C4 | H11 | 1.085692 |
| C4 | C5 | 1.384878 |
| C5 | H12 | 1.085699 |
| C5 | C6 | 1.396009 |
| C6 | C7 | 1.507651 |
| C7 | H13 | 1.092710 |
| C7 | H14 | 1.090790 |
| C7 | H15 | 1.092768 |
| C10 | H18 | 1.092864 |
| C10 | H17 | 1.092601 |
| C10 | H16 | 1.090792 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.12357083 | Eh |
| Nuclear Repulsion | 340.89652406 | Eh |
| Electronic Energy | -652.02009489 | Eh |
| One Electron Energy | -1092.75109144 | Eh |
| Two Electron Energy | 440.73099655 | Eh |
| Potential Energy | -620.75855323 | Eh |
| Kinetic Energy | 309.63498240 | Eh |
| Virial Ratio | 2.00480756 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.06602 | 0.03405 | -0.03197 |
| y | 0.01065 | -0.00553 | 0.00512 |
| z | 0.00068 | -0.00212 | -0.00143 |
| μ [Debye] | 0.08238 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 210.01490 | -244.02160 | -34.00671 |
| yy | 735.20242 | -768.36187 | -33.15945 |
| zz | 13.42508 | -52.23976 | -38.81468 |
| xy | 86.99868 | -86.85904 | 0.13964 |
| xz | 20.65930 | -20.11961 | 0.53969 |
| yz | -2.58686 | 2.50123 | -0.08563 |
| 1/3 trace | -35.326947 |
| Anisotropy | 5.372366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.12357083 | Eh |
| Dispersion correction | -0.03332288 | Eh |
| Final Single Point Energy | -311.15689367 | Eh |
| Nuclear Repulsion | 340.89652406 | Eh |
| Zero point vibrational energy | 0.1564374 | Eh |
| Total enthalpy | -310.99140615 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.00969212 | Eh |
| Rotational entropy | 0.01328961 | Eh |
| Translational entropy | 0.01895601 | Eh |
| Final entropy | 0.04193774 | Eh |
| Final Gibbs free energy | -311.03333503 | Eh |
Report data
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