GENERAL INFO
| Title: | /Figure 4_Table S3/Single_points/wB97XD_SVPD(Cl) 2c-Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494489 |
| 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: | -2850.04591654 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2850.0459165 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4716 | 2.2922 | 10.2341 | 10.5904 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -244.6607 | -246.7307 | -255.6702 | -7.6218 | 20.6340 | 8.2209 |
Report data
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