GENERAL INFO
| Title: | /5,10-Dihydrophenazine_Optimizations HPhen- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328377 |
| 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 | 1.382195 |
| C1 | H14 | 1.086609 |
| C1 | C2 | 1.393764 |
| C2 | C3 | 1.405303 |
| C2 | H15 | 1.085292 |
| C3 | N23 | 1.354741 |
| C3 | C4 | 1.427086 |
| C4 | C5 | 1.379203 |
| C4 | N22 | 1.393826 |
| C5 | H16 | 1.088961 |
| C5 | C6 | 1.403637 |
| C6 | H17 | 1.084450 |
| C7 | C8 | 1.427113 |
| C7 | C13 | 1.379204 |
| C7 | N22 | 1.393816 |
| C8 | C9 | 1.405267 |
| C8 | N23 | 1.354773 |
| C9 | H10 | 1.085294 |
| C9 | C11 | 1.393799 |
| C11 | H19 | 1.086601 |
| C11 | C12 | 1.382169 |
| C12 | H20 | 1.084460 |
| C12 | C13 | 1.403659 |
| C13 | H21 | 1.088949 |
| H18 | N22 | 1.005970 |
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2063.609556 | 2084.624939 | 21.015382 |
| y | 390.647270 | -393.557383 | -2.910112 |
| z | -5.484436 | 5.652317 | 0.167881 |
| μ [Debye] | 53.9272 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 46517.846810 | -47039.452929 | -521.606119 |
| yy | 2501.336731 | -2578.769719 | -77.432988 |
| zz | 4.527600 | -72.879808 | -68.352208 |
| xy | -7769.985708 | 7821.266856 | 51.281148 |
| xz | 125.909195 | -129.507856 | -3.598660 |
| yz | -27.327750 | 27.872566 | 0.544817 |
| 1/3 trace | -222.463772 |
| Anisotropy | 457.531069 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 48 |
| Occupied orbitals beta | 48 |
| Secondary orbitals alpha | 440 |
| Secondary orbitals beta | 440 |
| 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 | -571.7840793017 | Eh |
| D3 Dispersion correction | -0.010443663 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | 0.000 | (expected value: 0.000) |
IR spectrum
Selected frequency :
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