GENERAL INFO
| Title: | allyl_anion-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322258 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C3H5 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe0, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | cs |
| Symmetry operators: | c1(z) mirror plane sigma(xy) |
| Charge | -1 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.101027 |
| C1 | C4 | 1.393987 |
| C1 | H3 | 1.098247 |
| C4 | H5 | 1.110422 |
| C4 | C6 | 1.393987 |
| C6 | H8 | 1.101027 |
| C6 | H7 | 1.098247 |
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.355744 | 0.132680 | -0.223064 |
| y | 0.414237 | -0.296442 | 0.117795 |
| z | 0.000000 | 0.000000 | 0.000000 |
| μ [Debye] | 0.6412 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 17.316066 | -35.142508 | -17.826442 |
| yy | 7.869396 | -26.855190 | -18.985794 |
| zz | 118.900392 | -142.339453 | -23.439062 |
| xy | -11.671050 | 10.220701 | -1.450349 |
| xz | 0.000000 | 0.000000 | 0.000000 |
| yz | 0.000000 | 0.000000 | 0.000000 |
| 1/3 trace | -20.083766 |
| Anisotropy | 5.713942 |
Orbitals specifications
| Serial | 1 | 2 |
| Label | a' | a" |
| Occupied orbitals alpha | 7 | 5 |
| Occupied orbitals beta | 7 | 5 |
| Secondary orbitals alpha | 23 | 17 |
| Secondary orbitals beta | 23 | 17 |
| Number of basis functions | 30 | 22 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -117.0084201886 | Eh |
| D3 Dispersion correction | -0.001228494 | |
| Zero point vibrational energy | 0.0630371 | Eh |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
Selected frequency :
Report data
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