GENERAL INFO
| Title: | /cyc/ox1 z_cyc_34_67_1_001-10x |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3197 |
| 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: | -1024.61581917 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -19.8333 | -18.2229 | -0.2753 | 26.9353 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.1740 | -116.2104 | -127.4909 | 32.9066 | 2.0298 | 1.2014 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1024.61581917 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1024.6158192 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -19.8331 | -18.2229 | -0.2753 | 26.9352 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.1740 | -116.2105 | -127.4909 | 32.9067 | 2.0298 | 1.2014 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
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