GENERAL INFO
| Title: | /Propyl_Optimizations Propanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330413 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C3H8O |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe0, D3, 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 |
|---|---|---|
| C1 | H4 | 1.093719 |
| C1 | C5 | 1.518845 |
| C1 | H2 | 1.093707 |
| C1 | H3 | 1.091616 |
| C5 | H6 | 1.094329 |
| C5 | H7 | 1.094324 |
| C5 | C8 | 1.510616 |
| C8 | H9 | 1.100552 |
| C8 | H10 | 1.100507 |
| C8 | O11 | 1.414074 |
| O11 | H12 | 0.959402 |
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -191.448487 | 191.112217 | -0.336270 |
| y | 41.963982 | -42.430374 | -0.466393 |
| z | 119.111758 | -119.074788 | 0.036971 |
| μ [Debye] | 1.4645 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1103.007921 | -1119.297021 | -16.289100 |
| yy | 84.928374 | -106.417699 | -21.489324 |
| zz | 680.790581 | -698.240201 | -17.449619 |
| xy | -224.591116 | 226.420271 | 1.829155 |
| xz | -653.746811 | 650.840086 | -2.906725 |
| yz | 170.674171 | -174.378440 | -3.704269 |
| 1/3 trace | -18.409348 |
| Anisotropy | 9.945028 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 17 |
| Occupied orbitals beta | 17 |
| Secondary orbitals alpha | 155 |
| Secondary orbitals beta | 155 |
| Number of basis functions | 172 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -194.2026338835 | Eh |
| D3 Dispersion correction | -0.003433488 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | 0.000 | (expected value: 0.000) |
IR spectrum
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