| Program: | TURBOMOLE 6.6 |
| Formula: | C 6 H 12 Fe 1 N 24 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (b3-lyp, D3, ri-j, gridsize:m3) |
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
| Symmetry group of the molecule | ci |
| Symmetry operators: | |
| s2(z) |
| Charge | 2 |
| Multiplicity | 5 |
| 2.000000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.000000 | -0.000000 | -0.000000 |
| y | 0.000000 | 0.000000 | 0.000000 |
| z | 0.000000 | 0.000000 | 0.000000 |
| μ [Debye] | 0.0000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 3509.041141 | -3581.711976 | -72.670835 |
| yy | 3515.725633 | -3589.574063 | -73.848430 |
| zz | 2970.574486 | -3047.446502 | -76.872016 |
| xy | 30.836244 | -30.224739 | 0.611506 |
| xz | 1.886047 | -2.591101 | -0.705054 |
| yz | 0.026002 | -0.293172 | -0.267171 |
| 1/3 trace | -74.463760 |
| Anisotropy | 4.112982 |
| Serial | 1 | 2 |
| Label | ag | au |
| Occupied orbitals alpha | 62 | 60 |
| Occupied orbitals beta | 58 | 60 |
| Secondary orbitals alpha | 465 | 460 |
| Secondary orbitals beta | 469 | 460 |
| Number of basis functions | 527 | 520 |
| Total energy b3-lyp | -2812.725169242 | Eh |
| D3 Dispersion correction | -0.056740618 | |
| Multiplicity (from alpha-beta) | 5 | |
| <S^2> | 6.008 | (expected value: 6.000) |