GENERAL INFO
| Title: | mol_48 |
| Browse item: | https://os170.hpc.ku.dk:443/browse/handle/100/34 |
| 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: | -309.172393568 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -309.1723936 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4461 | 0.1977 | 0.0006 | 0.4880 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -47.7715 | -49.0641 | -30.0373 | -0.7156 | -1.8358 | -0.2124 |
Report data
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