| Program: | TURBOMOLE 6.4 |
| Formula: | C 3 H 4 O 1 |
| Calculation type: | Single point |
| Method(s): | HF |
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
| Symmetry group of the molecule | c1 |
| Symmetry operators: | |
| c1(z) |
| Charge | 0 |
| Multiplicity | 1 |
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 349.52 |
| volume | 542.84 |
| SCREENING CHARGE: | |
| cosmo | -0.019014 |
| correction | 0.018692 |
| total | -0.000323 |
| ENERGIES [a.u.]: | |
| Total energy | -190.8500889093 |
| Total energy + OC corr. | -190.8501078686 |
| Dielectric energy | -0.0158822461 |
| Diel. energy + OC corr. | -0.0159012054 |
| 0.000000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000002 | 1.925025 | 1.925023 |
| y | -0.000004 | 0.587888 | 0.587884 |
| z | 0.000000 | 0.000174 | 0.000174 |
| μ [Debye] | 5.1160 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 218.642487 | -239.524186 | -20.881699 |
| yy | 29.455779 | -45.022736 | -15.566957 |
| zz | 0.000000 | -18.859735 | -18.859735 |
| xy | 0.000038 | -0.920477 | -0.920439 |
| xz | 0.000000 | 0.000946 | 0.000946 |
| yz | 0.000000 | 0.000039 | 0.000039 |
| 1/3 trace | -18.436131 |
| Anisotropy | 4.912253 |
| Serial | 1 |
| Label | a |
| Occupied orbitals | 15 |
| Secondary orbitals | 133 |
| Number of basis functions | 148 |
| Total energy | -190.8500889093 | Eh |