GENERAL INFO
| Title: | allyl_radical-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322254 |
| 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 | 0 |
| Multiplicity | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.096608 |
| C1 | C4 | 1.386734 |
| C1 | H3 | 1.094415 |
| C4 | H5 | 1.098590 |
| C4 | C6 | 1.386734 |
| C6 | H8 | 1.096608 |
| C6 | H7 | 1.094415 |
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.082575 | 1.063532 | -0.019043 |
| y | 0.850028 | -0.835817 | 0.014212 |
| z | -0.000000 | 0.000000 | 0.000000 |
| μ [Debye] | 0.0604 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 17.020877 | -31.337863 | -14.316986 |
| yy | 10.300162 | -25.407310 | -15.107148 |
| zz | 110.400477 | -123.648658 | -13.248181 |
| xy | -13.240751 | 11.685156 | -1.555595 |
| xz | 0.000000 | 0.000000 | 0.000000 |
| yz | 0.000000 | -0.000000 | -0.000000 |
| 1/3 trace | -14.224105 |
| Anisotropy | 3.141792 |
Orbitals specifications
| Serial | 1 | 2 |
| Label | a' | a" |
| Occupied orbitals alpha | 7 | 5 |
| Occupied orbitals beta | 7 | 4 |
| Secondary orbitals alpha | 23 | 17 |
| Secondary orbitals beta | 23 | 18 |
| 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 | -117.0146914129 | Eh |
| D3 Dispersion correction | -0.001287724 | |
| Zero point vibrational energy | 0.0661180 | Eh |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.793 | (expected value: 0.750) |
IR spectrum
Selected frequency :
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