GENERAL INFO
| Title: | mol_168 |
| Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/24 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Bro-Jørgensen, William |
| Formula: | C8H8 |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -309.187539486 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -309.1875395 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0063 | 0.0591 | 0.0000 | 0.0594 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.7703 | -50.0500 | -29.8485 | 0.3511 | -1.9647 | -0.0136 |
Report data
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