GENERAL INFO
| Title: | /cobaltocenium tripl_PBE0 |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/104 |
| Program: | TURBOMOLE 7.0.1 |
| Author: | Mariusz, Radon |
| Formula: | C10H10Co |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe0, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c2v |
| Symmetry operators: | c2(z) mirror plane sigma(xz) |
| Charge | 1 |
| Multiplicity | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Co1 | C2 | 2.225918 |
| Co1 | C8 | 2.225918 |
| Co1 | C4 | 2.153256 |
| Co1 | C9 | 2.153256 |
| Co1 | C12 | 2.153256 |
| Co1 | C7 | 2.153256 |
| Co1 | C6 | 2.151847 |
| Co1 | C10 | 2.151847 |
| Co1 | C11 | 2.151847 |
| Co1 | C5 | 2.151847 |
| C2 | C4 | 1.410440 |
| C2 | C7 | 1.410440 |
| C2 | H3 | 1.079933 |
| C4 | C5 | 1.440787 |
| C4 | H13 | 1.080766 |
| C5 | C6 | 1.397330 |
| C5 | H14 | 1.079834 |
| C6 | C7 | 1.440787 |
| C6 | H15 | 1.079834 |
| C7 | H16 | 1.080766 |
| C8 | C9 | 1.410440 |
| C8 | C12 | 1.410440 |
| C8 | H17 | 1.079933 |
| C9 | C10 | 1.440787 |
| C9 | H18 | 1.080766 |
| C10 | C11 | 1.397330 |
| C10 | H19 | 1.079834 |
| C11 | C12 | 1.440787 |
| C11 | H20 | 1.079834 |
| C12 | H21 | 1.080766 |
JOB |
Electrostatic moments
Charge
| 1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.000000 | -0.000000 | -0.000000 |
| y | 0.000000 | 0.000000 | 0.000000 |
| z | -0.100654 | 0.160857 | 0.060203 |
| μ [Debye] | 0.1530 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 809.497930 | -853.656504 | -44.158574 |
| yy | 245.301056 | -287.090034 | -41.788978 |
| zz | 253.799205 | -296.259374 | -42.460169 |
| xy | -0.000000 | -0.000000 | -0.000000 |
| xz | 0.000000 | -0.000000 | -0.000000 |
| yz | 0.000000 | 0.000000 | 0.000000 |
| 1/3 trace | -42.802574 |
| Anisotropy | 2.115427 |
Orbitals specifications
| Serial | 1 | 2 | 3 | 4 |
| Label | a1 | a2 | b1 | b2 |
| Occupied orbitals alpha | 18 | 7 | 14 | 10 |
| Occupied orbitals beta | 17 | 7 | 13 | 10 |
| Secondary orbitals alpha | 102 | 83 | 96 | 85 |
| Secondary orbitals beta | 103 | 83 | 97 | 85 |
| Number of basis functions | 120 | 90 | 110 | 95 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -1769.064457030 | Eh |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.157 | (expected value: 2.000) |
IR spectrum
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