GENERAL INFO
| Title: | /lin/ox2 d_lin_c_47_2_111-100 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/2752 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Blancafort, Lluís |
| Formula: | C16H8N2O4 |
| 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: | -1024.58663319 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.2426 | 4.8733 | -2.8324 | 9.9856 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.8763 | -125.1138 | -125.5118 | -3.1701 | 6.6553 | 3.7907 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1024.58663319 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1024.5866332 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.2426 | 4.8733 | -2.8324 | 9.9856 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.8763 | -125.1138 | -125.5118 | -3.1701 | 6.6553 | 3.7907 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
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