GENERAL INFO
| Title: | F14-I |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/41090 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C46H69Cl2IN2O3RuSi |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
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 | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3731.16477757 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3731.1647776 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1874 | -5.6325 | -0.1005 | 6.4726 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -388.5037 | -380.3036 | -413.7047 | 9.4929 | -3.5271 | 6.1792 |
Report data
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