GENERAL INFO
| Title: | /Figure 5a/Single_points Int1-2ab-cd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494572 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel |
| Formula: | C31H29ClN3ORuS |
| Calculation type: | Single point Structure |
| Method(s): | wB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Ethanol |
| Eps= 24.852000 | |
| Eps(inf)= 1.852593 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2391.66790529 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2391.6679053 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.1798 | 6.6751 | -7.1564 | 11.5742 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -170.3959 | -178.9425 | -251.6406 | 36.0452 | 3.2176 | -6.5579 |
Report data
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