| Program: | TURBOMOLE 6.4 |
| Formula: | C 2 H 4 O 2 |
| Calculation type: | Single point |
| Method(s): | MP2 CCSD CCSD(T) (ri) |
| 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 | 63.247695 | -0.438937 |
| y | 51.672750 | -52.206393 | -0.533643 |
| z | 2.948248 | -3.295655 | -0.347406 |
| μ [Debye] | 1.9658 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 242.277888 | -254.944062 | -12.666174 |
| yy | 146.486456 | -168.345165 | -21.858709 |
| zz | 25.629043 | -44.028997 | -18.399954 |
| xy | -108.221817 | 106.365686 | -1.856131 |
| xz | -3.410600 | 2.902097 | -0.508503 |
| yz | 38.128818 | -40.528433 | -2.399616 |
| 1/3 trace | -17.641612 |
| Anisotropy | 9.646597 |
| Serial | 1 |
| Label | a |
| Occupied orbitals | 16 |
| Secondary orbitals | 132 |
| Number of basis functions | 148 |
| RHF energy | -227.9061850367 | Eh |
| MP2 energy | -228.7701132863 | Eh |
| CCSD energy | -228.7896992300 | Eh |
| CCSD(T) energy | -228.8233452593 | Eh |
| D1 diagnostic | 0.0560 |