| 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 | 3 |
| 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 | 3398.473040 | -3473.305355 | -74.832315 |
| yy | 3404.747835 | -3479.058438 | -74.310602 |
| zz | 2749.787793 | -2829.136149 | -79.348356 |
| xy | 92.181340 | -91.353883 | 0.827457 |
| xz | 131.500480 | -129.110040 | 2.390439 |
| yz | -103.048526 | 102.303345 | -0.745181 |
| 1/3 trace | -76.163758 |
| Anisotropy | 6.624607 |
| Serial | 1 | 2 |
| Label | ag | au |
| Occupied orbitals alpha | 61 | 60 |
| Occupied orbitals beta | 59 | 60 |
| Secondary orbitals alpha | 466 | 460 |
| Secondary orbitals beta | 468 | 460 |
| Number of basis functions | 527 | 520 |
| Total energy b3-lyp | -2812.705242122 | Eh |
| D3 Dispersion correction | -0.060947143 | |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.013 | (expected value: 2.000) |