GENERAL INFO
| Title: | CoCp2_cation-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322246 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C10H10Co |
| 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 | 1 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Co1 | C7 | 2.035575 |
| Co1 | C3 | 2.035523 |
| Co1 | C4 | 2.035483 |
| Co1 | C6 | 2.035503 |
| Co1 | C11 | 2.035492 |
| Co1 | C8 | 2.035503 |
| Co1 | C2 | 2.035492 |
| Co1 | C5 | 2.035575 |
| Co1 | C10 | 2.035482 |
| Co1 | C9 | 2.035522 |
| C2 | H12 | 1.090849 |
| C2 | C5 | 1.425596 |
| C2 | C4 | 1.425570 |
| C3 | C7 | 1.425574 |
| C3 | H13 | 1.090841 |
| C3 | C6 | 1.425559 |
| C4 | H14 | 1.090840 |
| C4 | C8 | 1.425559 |
| C5 | H15 | 1.090832 |
| C5 | C9 | 1.425574 |
| C6 | H16 | 1.090840 |
| C6 | C10 | 1.425559 |
| C7 | C11 | 1.425596 |
| C7 | H17 | 1.090832 |
| C8 | C9 | 1.425559 |
| C8 | H18 | 1.090840 |
| C9 | H19 | 1.090841 |
| C10 | H20 | 1.090840 |
| C10 | C11 | 1.425570 |
| C11 | H21 | 1.090848 |
JOB |
Electrostatic moments
Charge
| 1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -549.685289 | 544.018431 | -5.666858 |
| y | 0.000069 | -0.000070 | -0.000001 |
| z | -113.508073 | 112.337886 | -1.170187 |
| μ [Debye] | 14.7076 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 3456.087704 | -3466.527033 | -10.439329 |
| yy | 316.030772 | -358.367406 | -42.336634 |
| zz | 644.669483 | -687.328634 | -42.659151 |
| xy | 75.278805 | -75.928325 | -0.649520 |
| xz | 795.106437 | -789.786777 | 5.319660 |
| yz | 128.676527 | -129.788348 | -1.111820 |
| 1/3 trace | -31.811705 |
| Anisotropy | 33.432019 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 48 |
| Occupied orbitals beta | 48 |
| Secondary orbitals alpha | 136 |
| Secondary orbitals beta | 136 |
| Number of basis functions | 184 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -1768.507734414 | Eh |
| D3 Dispersion correction | -0.014193394 | |
| Zero point vibrational energy | 0.1727456 | Eh |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | 0.000 | (expected value: 0.000) |
IR spectrum
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