| Program: | TURBOMOLE 6.4 |
| Formula: | C 2 H 4 O 2 |
| Calculation type: | Geometry optimization |
| Method(s): | DFT (b-p, 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 | -63.686632 | 63.427212 | -0.259420 |
| y | 51.672750 | -52.141667 | -0.468917 |
| z | 2.948248 | -3.260239 | -0.311990 |
| μ [Debye] | 1.5761 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 242.277888 | -255.746406 | -13.468518 |
| yy | 146.486456 | -167.313716 | -20.827261 |
| zz | 25.629043 | -43.547377 | -17.918333 |
| xy | -108.221817 | 106.787532 | -1.434285 |
| xz | -3.410600 | 3.013628 | -0.396971 |
| yz | 38.128818 | -40.125102 | -1.996284 |
| 1/3 trace | -17.404704 |
| Anisotropy | 7.733475 |
| Serial | 1 |
| Label | a |
| Occupied orbitals | 16 |
| Secondary orbitals | 60 |
| Number of basis functions | 76 |
| Total energy b-p | -228.9336374234 | Eh |