GENERAL INFO
| Title: | /functional_selection/energy_calc s0_energy_camb3lyp_3a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311949 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Mayer, Péter |
| Formula: | C30H20 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1154.94664079 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1154.9466408 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2907 | 0.4505 | 0.0267 | 0.5368 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -161.7867 | -156.9560 | -174.6674 | -1.3188 | 3.0696 | -3.2408 |
Report data
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