GENERAL INFO
| Title: | /1,2-Diphenylhydrazine_Optimizations HAzo+ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328385 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H11N2 |
| 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 |
|---|---|---|
| N1 | C15 | 1.371525 |
| N1 | N2 | 1.249817 |
| N2 | H3 | 1.024253 |
| N2 | C4 | 1.399317 |
| C4 | C6 | 1.393472 |
| C4 | C5 | 1.393503 |
| C5 | C7 | 1.378938 |
| C5 | H8 | 1.081881 |
| C6 | C9 | 1.381785 |
| C6 | H10 | 1.085698 |
| C7 | H12 | 1.082854 |
| C7 | C11 | 1.393718 |
| C9 | C11 | 1.388541 |
| C9 | H13 | 1.082543 |
| C11 | H14 | 1.083299 |
| C15 | C17 | 1.402973 |
| C15 | C16 | 1.407688 |
| C16 | H19 | 1.085110 |
| C16 | C18 | 1.374424 |
| C17 | H21 | 1.083103 |
| C17 | C20 | 1.380370 |
| C18 | C22 | 1.397838 |
| C18 | H23 | 1.082885 |
| C20 | H24 | 1.082599 |
| C20 | C22 | 1.388054 |
| C22 | H25 | 1.083701 |
JOB |
Electrostatic moments
Charge
| 1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1666.244919 | 1648.730508 | -17.514411 |
| y | -860.824603 | 852.536332 | -8.288271 |
| z | 113.887253 | -112.993974 | 0.893280 |
| μ [Debye] | 49.3025 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 29085.081109 | -28827.774595 | 257.306514 |
| yy | 8169.215633 | -8149.468236 | 19.747397 |
| zz | 2906.681728 | -2925.937238 | -19.255509 |
| xy | 14887.115507 | -14745.836053 | 141.279454 |
| xz | -2804.498301 | 2775.504783 | -28.993518 |
| yz | -1967.327318 | 1945.529487 | -21.797830 |
| 1/3 trace | 85.932801 |
| Anisotropy | 362.005549 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 48 |
| Occupied orbitals beta | 48 |
| Secondary orbitals alpha | 452 |
| Secondary orbitals beta | 452 |
| Number of basis functions | 500 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -572.6614583383 | Eh |
| D3 Dispersion correction | -0.010581817 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | 0.000 | (expected value: 0.000) |
IR spectrum
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