GENERAL INFO
| Title: | /Figure S9/Single_points Int1-2ac-dd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494538 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel |
| Formula: | C29H23Cl2N3Ru |
| Calculation type: | Single point Structure |
| Method(s): | wB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2298.79358343 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2298.7935834 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.6425 | -3.2793 | -1.5631 | 9.3750 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -226.8549 | -164.5912 | -268.8881 | 23.5647 | -16.7950 | 6.1157 |
Report data
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