GENERAL INFO
| Title: | TD-CAM_B3LYP_Int-III |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59212 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sciortino, Giuseppe |
| Formula: | C8H16HeNO7 |
| 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: | -2697.29183669 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2697.2918367 | Eh |
Spin
S^2
S**2 before annihilation = 0.7596Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.5727 | 2.6982 | 0.3778 | 9.9529 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.9115 | -140.2301 | -133.4659 | 34.0878 | 0.2678 | 2.8381 |
Report data
This HTML file
