GENERAL INFO
| Title: | /Figure S10/Single_points Int2-2bc-cd-Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494559 |
| 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 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2391.67388144 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2391.6738814 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.3031 | 4.2521 | 8.0687 | 14.5239 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -151.6813 | -212.2409 | -221.6173 | 2.3750 | 4.8873 | 11.3271 |
Report data
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