| Program: | TURBOMOLE 6.4 |
| Formula: | C 9 H 10 N 2 |
| Calculation type: | Restricted geometry optimization |
| Method(s): | DFT (b-lyp, ri-j, gridsize:4) |
| 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 | 3.244514 | -3.051968 | 0.192546 |
| y | -0.522190 | 0.517508 | -0.004682 |
| z | 12.636069 | -10.375075 | 2.260993 |
| μ [Debye] | 5.7677 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 20.762883 | -71.753883 | -50.991000 |
| yy | 315.933006 | -359.175812 | -43.242806 |
| zz | 1778.942468 | -1840.278640 | -61.336173 |
| xy | 5.338223 | -5.093952 | 0.244271 |
| xz | 73.501968 | -72.564845 | 0.937124 |
| yz | 0.220991 | -0.155567 | 0.065424 |
| 1/3 trace | -51.856659 |
| Anisotropy | 15.812652 |
| Serial | 1 |
| Label | a |
| Occupied orbitals | 39 |
| Secondary orbitals | 135 |
| Number of basis functions | 174 |
| Total energy b-lyp | -457.8940747098 | Eh |