GENERAL INFO
| Title: | /ruthenocene tripl_BP86 |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/101 |
| Program: | TURBOMOLE 7.0.1 |
| Author: | Mariusz, Radon |
| Formula: | C10H10Ru |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (b-p, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c2 |
| Symmetry operators: | c2(z) |
| Charge | -0 |
| Multiplicity | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | C7 | 2.311966 |
| Ru1 | C12 | 2.311966 |
| Ru1 | C9 | 2.282520 |
| Ru1 | C4 | 2.282520 |
| Ru1 | C5 | 2.241724 |
| Ru1 | C10 | 2.241724 |
| Ru1 | C6 | 2.240732 |
| Ru1 | C11 | 2.240732 |
| C2 | C4 | 1.437397 |
| C2 | C7 | 1.422281 |
| C2 | H3 | 1.085806 |
| C4 | C5 | 1.432278 |
| C4 | H13 | 1.086496 |
| C5 | C6 | 1.436459 |
| C5 | H14 | 1.086706 |
| C6 | C7 | 1.439038 |
| C6 | H15 | 1.085829 |
| C7 | H16 | 1.086974 |
| C8 | C9 | 1.437397 |
| C8 | C12 | 1.422281 |
| C8 | H17 | 1.085806 |
| C9 | C10 | 1.432278 |
| C9 | H18 | 1.086496 |
| C10 | C11 | 1.436459 |
| C10 | H19 | 1.086706 |
| C11 | C12 | 1.439038 |
| C11 | H20 | 1.085829 |
| C12 | H21 | 1.086974 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.000000 | 0.000000 | 0.000000 |
| y | -0.000000 | -0.000000 | -0.000000 |
| z | -10.019134 | 10.026161 | 0.007027 |
| μ [Debye] | 0.0179 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 913.444301 | -977.894540 | -64.450238 |
| yy | 252.822196 | -308.566972 | -55.744776 |
| zz | 260.505359 | -316.659787 | -56.154428 |
| xy | 22.364338 | -22.627769 | -0.263431 |
| xz | -0.000000 | 0.000000 | 0.000000 |
| yz | 0.000000 | 0.000000 | 0.000000 |
| 1/3 trace | -58.783147 |
| Anisotropy | 8.520262 |
Orbitals specifications
| Serial | 1 | 2 |
| Label | a | b |
| Occupied orbitals alpha | 22 | 22 |
| Occupied orbitals beta | 21 | 21 |
| Secondary orbitals alpha | 185 | 181 |
| Secondary orbitals beta | 186 | 182 |
| Number of basis functions | 207 | 203 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy b-p | -482.2352425057 | Eh |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.011 | (expected value: 2.000) |
IR spectrum
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