GENERAL INFO
| Title: | mol_96 |
| Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/30 |
| 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: | -309.139389570 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -309.1393896 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2604 | 0.2882 | 0.0002 | 0.3884 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.4527 | -48.3960 | -30.4541 | -0.2759 | -1.8645 | 0.0212 |
Report data
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