| Program: | TURBOMOLE 6.6 |
| Formula: | C 6 H 5 F 1 O 1 |
| Calculation type: | Single point |
| Method(s): | DFT (b-p, ri-j, gridsize:m3) |
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
| Symmetry group of the molecule | c1 |
| Symmetry operators: | |
| c1(z) |
| Charge | 0 |
| Multiplicity | 1 |
| 0.000000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.936429 | -27.166653 | 0.769776 |
| y | 224.835804 | -224.560618 | 0.275186 |
| z | -4.049526 | 4.009996 | -0.039530 |
| μ [Debye] | 2.0803 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 323.012451 | -349.095114 | -26.082663 |
| yy | 1404.441225 | -1438.089275 | -33.648050 |
| zz | 1.887882 | -37.507762 | -35.619879 |
| xy | 302.694739 | -299.809250 | 2.885489 |
| xz | -20.524169 | 20.111711 | -0.412459 |
| yz | -41.557130 | 41.390734 | -0.166395 |
| 1/3 trace | -31.783531 |
| Anisotropy | 10.080298 |
| Serial | 1 |
| Label | a |
| Occupied orbitals | 29 |
| Secondary orbitals | 93 |
| Number of basis functions | 122 |
| Total energy b-p | -406.4131489586 | Eh |