GENERAL INFO
| Title: | ABN+3dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320119 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Pearce, Harrison |
| Formula: | C29H43N3O7 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1822.04993430 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1822.0499343 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.3350 | -2.9806 | 1.0923 | 7.9924 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -208.9214 | -223.0656 | -244.9269 | -5.9799 | 5.9127 | 2.5806 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1822.18379146 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1822.1837915 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.8409 | -3.3088 | 1.3591 | 8.6183 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.9440 | -227.0307 | -250.8473 | -8.0516 | 5.9873 | 3.6830 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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