GENERAL INFO
| Title: | mol_132 |
| Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/27 |
| 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: | -309.172395630 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -309.1723956 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0950 | 0.2124 | 0.0001 | 0.2327 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -47.7674 | -49.0613 | -30.0388 | 0.7206 | -1.9249 | -0.0295 |
Report data
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