GENERAL INFO
| Title: | /Figure S9/Single_points Int3-2ac-dd-Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494540 |
| 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: | -2298.79586931 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2298.7958693 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.8160 | 15.8628 | 11.2487 | 20.0338 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -225.6121 | -223.0032 | -223.8375 | -37.9250 | -25.6400 | -21.6285 |
Report data
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