| Program: | TURBOMOLE 6.4 |
| Formula: | H 2 Fe 1 O 1 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe0, ri-j, gridsize:m3) |
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
| Symmetry group of the molecule | c1 |
| Symmetry operators: | |
| c1(z) |
| Charge | 1 |
| Multiplicity | 6 |
| 1.000000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -174.909410 | 168.537591 | -6.371819 |
| y | -23.637261 | 24.647277 | 1.010016 |
| z | 3.063259 | -2.860059 | 0.203199 |
| μ [Debye] | 16.4060 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 892.884677 | -865.981177 | 26.903501 |
| yy | 67.621924 | -80.598471 | -12.976547 |
| zz | 0.706677 | -13.185801 | -12.479124 |
| xy | 68.352528 | -73.128686 | -4.776158 |
| xz | -18.455545 | 17.127884 | -1.327661 |
| yz | 1.309528 | -1.365892 | -0.056364 |
| 1/3 trace | 0.482610 |
| Anisotropy | 40.553188 |
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 20 |
| Occupied orbitals beta | 15 |
| Secondary orbitals alpha | 68 |
| Secondary orbitals beta | 73 |
| Number of basis functions | 88 |
| Total energy pbe0 | -1339.486801901 | Eh |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.773 | (expected value: 8.750) |