GENERAL INFO
| Title: | /lin/ox1 d_lin_t_27_1_001-100 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/2912 |
| 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: | -1025.87732315 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0430 | -4.6518 | 1.7519 | 4.9710 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.1447 | -117.4077 | -127.3496 | -2.3629 | -1.7481 | -5.5537 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1025.87732315 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1025.8773231 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0429 | -4.6518 | 1.7519 | 4.9709 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.1448 | -117.4076 | -127.3496 | -2.3630 | -1.7481 | -5.5537 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
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