GENERAL INFO
| Title: | /lin/ox1 d_lin_c_27_1_001-001 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3004 |
| 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: | -1025.91030266 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7027 | 6.2342 | -0.5844 | 6.3008 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.1448 | -114.9659 | -129.0086 | -9.7050 | 0.9150 | -1.3226 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1025.91030266 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1025.9103027 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7027 | 6.2342 | -0.5844 | 6.3008 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.1449 | -114.9659 | -129.0086 | -9.7050 | 0.9150 | -1.3226 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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