GENERAL INFO
| Title: | TD-CAM-B3LYP_Int-I |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59214 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sciortino, Giuseppe |
| Formula: | C8H18HeNO8 |
| Calculation type: | Single point Structure |
| Method(s): | UCAM-B3LYP TD-FC - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2773.77563350 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2773.7756335 | Eh |
Spin
S^2
S**2 before annihilation = 0.7658Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.2044 | -13.9290 | 2.1230 | 15.0203 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.7183 | -139.3742 | -145.2146 | 39.8446 | 0.5422 | 3.3383 |
Report data
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