GENERAL INFO
| Title: | S_product_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488920 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C12H11NO3 |
| Calculation type: | Single point Minimum |
| Method(s): | U-DFT (pbeh-3c, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.083132 |
| C2 | C7 | 1.412453 |
| C2 | C3 | 1.366737 |
| C3 | H12 | 1.081819 |
| C3 | C4 | 1.409164 |
| C4 | H13 | 1.081853 |
| C4 | C5 | 1.366610 |
| C5 | C6 | 1.412885 |
| C5 | H14 | 1.083268 |
| C6 | C7 | 1.416957 |
| C6 | C11 | 1.412666 |
| C7 | C8 | 1.413468 |
| C8 | H17 | 1.083282 |
| C8 | C9 | 1.364971 |
| C9 | H16 | 1.082552 |
| C9 | C10 | 1.413978 |
| C10 | C11 | 1.368330 |
| C10 | C18 | 1.511038 |
| C11 | H15 | 1.085427 |
| C18 | H19 | 1.098013 |
| C18 | O23 | 1.401865 |
| C18 | C20 | 1.518468 |
| C20 | H22 | 1.088219 |
| C20 | H21 | 1.090534 |
| C20 | N25 | 1.495689 |
| O23 | H24 | 0.960475 |
| N25 | O26 | 1.202609 |
| N25 | O27 | 1.205712 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1019.827215 | 1019.973790 | 0.146574 |
| y | -603.635636 | 605.253912 | 1.618276 |
| z | 212.253594 | -213.504585 | -1.250990 |
| μ [Debye] | 5.2123 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9377.480004 | -9446.383226 | -68.903222 |
| yy | 5653.768498 | -5746.062885 | -92.294386 |
| zz | 2207.933481 | -2283.697550 | -75.764069 |
| xy | 5222.662866 | -5241.232208 | -18.569342 |
| xz | -1923.637805 | 1935.292126 | 11.654321 |
| yz | -2818.184186 | 2836.708904 | 18.524718 |
| 1/3 trace | -78.987226 |
| Anisotropy | 53.899547 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 57 |
| Occupied orbitals beta | 57 |
| Secondary orbitals alpha | 205 |
| Secondary orbitals beta | 205 |
| Number of basis functions | 262 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbeh-3c | -742.6237336304 | Eh |
| Empirical dispersive energy correction | 0.033800501 | |
| Zero point vibrational energy | 0.21717766196000002 | Eh |
| Thermal correction to Gibbs Free Energy | 0.1755589262 | Eh |
| Thermal correction to Energy | 0.2302989711 | Eh |
| Thermal correction to Enthalpy | 0.2312511706 | Eh |
| Gibbs energy | -742.4481747042 | Eh |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
Selected frequency :
Report data
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