GENERAL INFO
| Title: | /Figure 4_Table S3/Single_points/wB97XD_TZVPD(Cl) SMD(ethanol) 2c-Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494495 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel |
| Formula: | C31H29Cl2N3ORuS |
| Calculation type: | Single point Structure |
| Method(s): | wB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2852.09187165 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2852.0918717 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3067 | 3.0495 | 15.2905 | 15.7613 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -238.9351 | -241.9397 | -250.8413 | -9.6911 | 26.5861 | 9.9935 |
Report data
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