GENERAL INFO
| Title: | dhi_dimers |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1778 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Blancafort, Lluís |
| Formula: | C16H12N2O4 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1027.15096858 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1027.1509686 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 11.4459 | 0.0000 | 11.4459 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -137.3066 | -97.1468 | -133.4812 | 0.0001 | -8.3610 | 0.0001 |
Report data
This HTML file
