GENERAL INFO
| Title: | /5,10-Dihydrophenazine_Optimizations HPhen+ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328378 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H9N2 |
| 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 |
|---|---|---|
| C1 | C6 | 1.417073 |
| C1 | C2 | 1.360969 |
| C1 | H14 | 1.082769 |
| C2 | C3 | 1.418847 |
| C2 | H15 | 1.082744 |
| C3 | N23 | 1.328455 |
| C3 | C4 | 1.432998 |
| C4 | N22 | 1.348057 |
| C4 | C5 | 1.400988 |
| C5 | C6 | 1.368118 |
| C5 | H16 | 1.084338 |
| C6 | H17 | 1.083613 |
| C7 | C13 | 1.401010 |
| C7 | C8 | 1.433005 |
| C7 | N22 | 1.348043 |
| C8 | C9 | 1.418859 |
| C8 | N23 | 1.328440 |
| C9 | C11 | 1.360961 |
| C9 | H10 | 1.082738 |
| C11 | H19 | 1.082765 |
| C11 | C12 | 1.417081 |
| C12 | C13 | 1.368131 |
| C12 | H20 | 1.083621 |
| C13 | H21 | 1.084319 |
| H18 | N22 | 1.014041 |
JOB |
Electrostatic moments
Charge
| 1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2064.054746 | 2041.659311 | -22.395435 |
| y | 391.389957 | -386.132477 | 5.257481 |
| z | -0.446240 | 0.432045 | -0.014195 |
| μ [Debye] | 58.4710 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 46504.130226 | -46029.457289 | 474.672937 |
| yy | 2501.831063 | -2512.629812 | -10.798749 |
| zz | 0.214865 | -60.830492 | -60.615627 |
| xy | -7812.631910 | 7705.270937 | -107.360973 |
| xz | 16.518348 | -15.965096 | 0.553252 |
| yz | -7.651890 | 7.330673 | -0.321216 |
| 1/3 trace | 134.419520 |
| Anisotropy | 544.912402 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 47 |
| Occupied orbitals beta | 47 |
| Secondary orbitals alpha | 441 |
| Secondary orbitals beta | 441 |
| Number of basis functions | 488 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -571.5188332182 | Eh |
| D3 Dispersion correction | -0.010462082 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
Selected frequency :
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