GENERAL INFO
| Title: | /1,2-Diphenylhydrazine_Optimizations H2Azo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328388 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H12N2 |
| Calculation type: | Single point 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 | 0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | N3 | 1.399999 |
| N1 | H2 | 1.000000 |
| N1 | C16 | 1.469999 |
| N3 | H4 | 1.000000 |
| N3 | C5 | 1.469999 |
| C5 | C7 | 1.394829 |
| C5 | C6 | 1.395159 |
| C6 | C8 | 1.394712 |
| C6 | H9 | 1.099655 |
| C7 | H11 | 1.099604 |
| C7 | C10 | 1.395137 |
| C8 | H13 | 1.099680 |
| C8 | C12 | 1.395426 |
| C10 | H14 | 1.099761 |
| C10 | C12 | 1.394825 |
| C12 | H15 | 1.099680 |
| C16 | C18 | 1.394829 |
| C16 | C17 | 1.395159 |
| C17 | H20 | 1.099655 |
| C17 | C19 | 1.394712 |
| C18 | H22 | 1.099604 |
| C18 | C21 | 1.395137 |
| C19 | H24 | 1.099680 |
| C19 | C23 | 1.395426 |
| C21 | H25 | 1.099761 |
| C21 | C23 | 1.394825 |
| C23 | H26 | 1.099680 |
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1670.580414 | 1670.578394 | -0.002020 |
| y | -859.506225 | 859.504735 | -0.001489 |
| z | 117.896346 | -117.893976 | 0.002370 |
| μ [Debye] | 0.0088 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 28967.793888 | -29025.495883 | -57.701995 |
| yy | 8046.201358 | -8104.530381 | -58.329023 |
| zz | 2954.129388 | -3011.115740 | -56.986352 |
| xy | 14771.622895 | -14776.010294 | -4.387400 |
| xz | -2717.002376 | 2713.309374 | -3.693002 |
| yz | -2071.276296 | 2066.447199 | -4.829097 |
| 1/3 trace | -57.672457 |
| Anisotropy | 13.037530 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 49 |
| Occupied orbitals beta | 49 |
| Secondary orbitals alpha | 457 |
| Secondary orbitals beta | 457 |
| Number of basis functions | 506 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -573.4807833980 | Eh |
| D3 Dispersion correction | -0.011787366 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
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