| Program: | TURBOMOLE 6.6 |
| Formula: | H 2 Fe 1 O 1 |
| Calculation type: | Geometry optimization TS |
| 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 | 4 |
| 1.000000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.263158 | 18.137121 | -2.126037 |
| y | -4.409161 | 4.594859 | 0.185699 |
| z | -0.000000 | 0.000000 | -0.000000 |
| μ [Debye] | 5.4244 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 69.291454 | -78.729460 | -9.438007 |
| yy | 16.411011 | -27.123999 | -10.712988 |
| zz | 0.000000 | -12.996229 | -12.996229 |
| xy | 3.662294 | -2.308331 | 1.353963 |
| xz | 0.000000 | -0.000000 | 0.000000 |
| yz | 0.000000 | -0.000000 | 0.000000 |
| 1/3 trace | -11.049075 |
| Anisotropy | 3.905062 |
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 19 |
| Occupied orbitals beta | 16 |
| Secondary orbitals alpha | 69 |
| Secondary orbitals beta | 72 |
| Number of basis functions | 88 |
| Total energy pbe0 | -1339.464098379 | Eh |
| Zero point vibrational energy | 0.0146336 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.923 | (expected value: 3.750) |