GENERAL INFO
| Title: | /lin/ox1 d_lin_t_47_1_010-001 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3135 |
| 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: | -1025.88070736 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.6603 | -0.4393 | 3.6477 | 6.7482 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -71.9826 | -121.9264 | -129.3599 | 14.7810 | 0.4145 | 0.4322 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1025.88070736 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1025.8807074 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.6603 | -0.4393 | 3.6477 | 6.7481 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -71.9826 | -121.9264 | -129.3599 | 14.7810 | 0.4145 | 0.4322 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
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