GENERAL INFO
| Title: | /lin/ox1 s_lin_c_22_1_011-000 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3127 |
| 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: | -1025.90508744 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.7087 | 6.8506 | -0.4003 | 17.1422 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -231.2220 | -103.1970 | -129.2140 | 25.8649 | -2.1805 | -1.3936 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1025.90508744 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1025.9050874 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.7086 | 6.8506 | -0.4003 | 17.1421 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -231.2219 | -103.1970 | -129.2140 | 25.8651 | -2.1805 | -1.3936 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
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