GENERAL INFO
| Title: | /lin/ox1 s_lin_c_47_1_101-000 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/2972 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Blancafort, Lluís |
| Formula: | C16H10N2O4 |
| Calculation type: | Geometry optimization Minimum |
| 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: | -1025.88524472 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4968 | 3.8244 | -1.3339 | 4.7581 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -148.6361 | -107.1781 | -125.8964 | -5.8287 | 3.1763 | -0.0961 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1025.88524472 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1025.8852447 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4968 | 3.8244 | -1.3339 | 4.7581 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -148.6361 | -107.1780 | -125.8964 | -5.8287 | 3.1762 | -0.0961 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
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