GENERAL INFO
| Title: | /1,2-Diphenylhydrazine_Optimizations H2Azo+ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328387 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H12N2 |
| 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 | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H2 | 1.012084 |
| N1 | C16 | 1.381751 |
| N1 | N3 | 1.322995 |
| N3 | H4 | 1.012089 |
| N3 | C5 | 1.381749 |
| C5 | C6 | 1.397497 |
| C5 | C7 | 1.398812 |
| C6 | H9 | 1.083806 |
| C6 | C8 | 1.381740 |
| C7 | H11 | 1.084894 |
| C7 | C10 | 1.379136 |
| C8 | C12 | 1.390221 |
| C8 | H13 | 1.082952 |
| C10 | H14 | 1.082840 |
| C10 | C12 | 1.391328 |
| C12 | H15 | 1.082843 |
| C16 | C18 | 1.398786 |
| C16 | C17 | 1.397456 |
| C17 | H20 | 1.083822 |
| C17 | C19 | 1.381721 |
| C18 | H22 | 1.084887 |
| C18 | C21 | 1.379094 |
| C19 | C23 | 1.390201 |
| C19 | H24 | 1.082958 |
| C21 | H25 | 1.082842 |
| C21 | C23 | 1.391310 |
| C23 | H26 | 1.082848 |
JOB |
Electrostatic moments
Charge
| 1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1671.222289 | 1654.014598 | -17.207691 |
| y | -860.398496 | 851.406315 | -8.992181 |
| z | 117.370111 | -116.298152 | 1.071958 |
| μ [Debye] | 49.4246 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 29035.196282 | -28786.957280 | 248.239002 |
| yy | 8055.895446 | -8026.495778 | 29.399668 |
| zz | 2905.120573 | -2930.268541 | -25.147968 |
| xy | 14852.768282 | -14700.840527 | 151.927756 |
| xz | -2879.293825 | 2849.762213 | -29.531612 |
| yz | -1984.309140 | 1962.384672 | -21.924467 |
| 1/3 trace | 84.163568 |
| Anisotropy | 368.927894 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 49 |
| Occupied orbitals beta | 48 |
| Secondary orbitals alpha | 457 |
| Secondary orbitals beta | 458 |
| 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 | -573.2646382593 | Eh |
| D3 Dispersion correction | -0.011607283 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.774 | (expected value: 0.750) |
IR spectrum
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