GENERAL INFO
| Title: | /1,2-Diphenylhydrazine_Optimizations HAzo_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328384 |
| 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 | N2 | 1.383305 |
| N1 | C15 | 1.333353 |
| N2 | H3 | 1.014532 |
| N2 | C4 | 1.347865 |
| C4 | C6 | 1.412946 |
| C4 | C5 | 1.411908 |
| C5 | H8 | 1.081720 |
| C5 | C7 | 1.381560 |
| C6 | H10 | 1.087006 |
| C6 | C9 | 1.379712 |
| C7 | C11 | 1.392711 |
| C7 | H12 | 1.086841 |
| C9 | C11 | 1.394343 |
| C9 | H13 | 1.086572 |
| C11 | H14 | 1.083971 |
| C15 | C17 | 1.430090 |
| C15 | C16 | 1.430614 |
| C16 | H19 | 1.084255 |
| C16 | C18 | 1.385873 |
| C17 | H21 | 1.085705 |
| C17 | C20 | 1.372715 |
| C18 | C22 | 1.388999 |
| C18 | H23 | 1.088439 |
| C20 | H24 | 1.087881 |
| C20 | C22 | 1.402725 |
| C22 | H25 | 1.084156 |
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1662.206507 | 1678.604541 | 16.398034 |
| y | -858.025794 | 867.054514 | 9.028721 |
| z | 115.930523 | -116.202937 | -0.272414 |
| μ [Debye] | 47.5848 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 28962.945058 | -29301.799468 | -338.854410 |
| yy | 8102.914595 | -8252.352471 | -149.437876 |
| zz | 2884.999050 | -2977.107023 | -92.107973 |
| xy | 14832.159552 | -14985.420833 | -153.261282 |
| xz | -2864.176764 | 2874.440708 | 10.263944 |
| yz | -1916.803244 | 1928.377997 | 11.574753 |
| 1/3 trace | -193.466753 |
| Anisotropy | 348.151698 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 49 |
| Occupied orbitals beta | 49 |
| Secondary orbitals alpha | 451 |
| Secondary orbitals beta | 451 |
| 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 | -572.9368453729 | Eh |
| D3 Dispersion correction | -0.010688831 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
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