GENERAL INFO
| Title: | 2-Naphthylcarbaldehyde_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488909 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C11H8O |
| 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 | 1.083034 |
| C2 | C3 | 1.367491 |
| C2 | C7 | 1.410818 |
| C3 | H12 | 1.081964 |
| C3 | C4 | 1.408520 |
| C4 | H13 | 1.081745 |
| C4 | C5 | 1.366873 |
| C5 | H14 | 1.083180 |
| C5 | C6 | 1.412961 |
| C6 | C11 | 1.411058 |
| C6 | C7 | 1.418312 |
| C7 | C8 | 1.416637 |
| C8 | H17 | 1.083090 |
| C8 | C9 | 1.361396 |
| C9 | H16 | 1.081777 |
| C9 | C10 | 1.414542 |
| C10 | C11 | 1.370876 |
| C10 | C18 | 1.472765 |
| C11 | H15 | 1.085440 |
| C18 | H20 | 1.108576 |
| C18 | O19 | 1.202500 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -746.980497 | 746.980497 | -0.000000 |
| y | -262.105810 | 263.470194 | 1.364384 |
| z | 0.295707 | -0.892933 | -0.597226 |
| μ [Debye] | 3.7856 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 6804.632467 | -6859.546979 | -54.914512 |
| yy | 2036.107162 | -2098.449064 | -62.341902 |
| zz | 820.474168 | -866.021224 | -45.547056 |
| xy | 2387.657659 | -2400.086544 | -12.428885 |
| xz | -2.693749 | 8.134193 | 5.440444 |
| yz | -603.439681 | 611.420279 | 7.980598 |
| 1/3 trace | -54.267823 |
| Anisotropy | 30.915817 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 41 |
| Occupied orbitals beta | 41 |
| Secondary orbitals alpha | 155 |
| Secondary orbitals beta | 155 |
| Number of basis functions | 196 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbeh-3c | -498.1167710795 | Eh |
| Empirical dispersive energy correction | 0.016187692 | |
| Zero point vibrational energy | 0.16061701166 | Eh |
| Thermal correction to Gibbs Free Energy | 0.1263378297 | Eh |
| Thermal correction to Energy | 0.1693772471 | Eh |
| Thermal correction to Enthalpy | 0.1703256378 | Eh |
| Gibbs energy | -497.9904332498 | Eh |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
Selected frequency :
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