GENERAL INFO
| Title: | R_product_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488919 |
| 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 | 1.083146 |
| C2 | C7 | 1.412561 |
| C2 | C3 | 1.366755 |
| C3 | H12 | 1.081839 |
| C3 | C4 | 1.409106 |
| C4 | H13 | 1.081863 |
| C4 | C5 | 1.366591 |
| C5 | C6 | 1.412960 |
| C5 | H14 | 1.083197 |
| C6 | C7 | 1.417047 |
| C6 | C11 | 1.412639 |
| C7 | C8 | 1.413452 |
| C8 | H17 | 1.083308 |
| C8 | C9 | 1.365055 |
| C9 | H16 | 1.082538 |
| C9 | C10 | 1.413955 |
| C10 | C11 | 1.368368 |
| C10 | C18 | 1.510998 |
| C11 | H15 | 1.085452 |
| C18 | H19 | 1.098054 |
| C18 | O23 | 1.401904 |
| C18 | C20 | 1.518445 |
| C20 | H22 | 1.090501 |
| C20 | H21 | 1.088271 |
| C20 | N25 | 1.495604 |
| O23 | H24 | 0.960503 |
| N25 | O26 | 1.202611 |
| N25 | O27 | 1.205686 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1057.151561 | 1057.003807 | -0.147754 |
| y | -603.637126 | 605.254259 | 1.617134 |
| z | 212.250794 | -213.503565 | -1.252771 |
| μ [Debye] | 5.2130 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10057.567503 | -10121.093835 | -63.526331 |
| yy | 5653.007829 | -5745.281188 | -92.273359 |
| zz | 2207.982662 | -2283.773397 | -75.790735 |
| xy | 5775.906300 | -5786.809837 | -10.903537 |
| xz | -1943.236457 | 1954.386232 | 11.149775 |
| yz | -2817.643326 | 2836.168634 | 18.525308 |
| 1/3 trace | -77.196809 |
| Anisotropy | 48.820251 |
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 | -742.6237346535 | Eh |
| Empirical dispersive energy correction | 0.033806169 | |
| Zero point vibrational energy | 0.21717766196000002 | Eh |
| Thermal correction to Gibbs Free Energy | 0.1755627350 | Eh |
| Thermal correction to Energy | 0.2302989711 | Eh |
| Thermal correction to Enthalpy | 0.2312511706 | Eh |
| Gibbs energy | -742.4481719185 | Eh |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
Selected frequency :
Report data
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