GENERAL INFO
| Title: | /ruthenocene tripl_BP86_star |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/100 |
| Program: | TURBOMOLE 7.0.1 |
| Author: | Mariusz, Radon |
| Formula: | C10H10Ru |
| Calculation type: | Geometry optimization TS |
| Method(s): | U-DFT (b-p, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c2v |
| Symmetry operators: | c2(z) mirror plane sigma(xz) |
| Charge | -0 |
| Multiplicity | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | C4 | 2.296032 |
| Ru1 | C9 | 2.296032 |
| Ru1 | C12 | 2.296032 |
| Ru1 | C7 | 2.296032 |
| Ru1 | C10 | 2.243512 |
| Ru1 | C5 | 2.243512 |
| Ru1 | C6 | 2.243512 |
| Ru1 | C11 | 2.243512 |
| C2 | C7 | 1.429929 |
| C2 | C4 | 1.429929 |
| C2 | H3 | 1.085734 |
| C4 | C5 | 1.435334 |
| C4 | H13 | 1.086744 |
| C5 | C6 | 1.436322 |
| C5 | H14 | 1.086210 |
| C6 | C7 | 1.435334 |
| C6 | H15 | 1.086210 |
| C7 | H16 | 1.086744 |
| C8 | C12 | 1.429929 |
| C8 | C9 | 1.429929 |
| C8 | H17 | 1.085734 |
| C9 | C10 | 1.435334 |
| C9 | H18 | 1.086744 |
| C10 | C11 | 1.436322 |
| C10 | H19 | 1.086210 |
| C11 | C12 | 1.435334 |
| C11 | H20 | 1.086210 |
| C12 | H21 | 1.086744 |
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 | -9.802583 | 9.800531 | -0.002053 |
| μ [Debye] | 0.0052 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 916.647259 | -981.159620 | -64.512361 |
| yy | 251.975689 | -307.645256 | -55.669567 |
| zz | 260.282168 | -316.500261 | -56.218093 |
| xy | 0.000000 | -0.000000 | -0.000000 |
| xz | -0.000000 | 0.000000 | 0.000000 |
| yz | 0.000000 | -0.000000 | -0.000000 |
| 1/3 trace | -58.800007 |
| Anisotropy | 8.581688 |
Orbitals specifications
| Serial | 1 | 2 | 3 | 4 |
| Label | a1 | a2 | b1 | b2 |
| Occupied orbitals alpha | 15 | 7 | 13 | 9 |
| Occupied orbitals beta | 14 | 7 | 12 | 9 |
| Secondary orbitals alpha | 103 | 82 | 96 | 85 |
| Secondary orbitals beta | 104 | 82 | 97 | 85 |
| Number of basis functions | 118 | 89 | 109 | 94 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy b-p | -482.2352329071 | Eh |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.011 | (expected value: 2.000) |
IR spectrum
Selected frequency :
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