GENERAL INFO
| Title: | /Figure 4_Table S3/Single_points/wB97XD_SVPD(Cl) 2a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494487 |
| 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 - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2852.02815723 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2852.0281572 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.2312 | 4.4954 | -0.1770 | 6.1761 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -233.9712 | -218.8554 | -290.0386 | 25.1803 | -17.5686 | 3.8189 |
Report data
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