GENERAL INFO
| Title: | /Figure S9/Single_points Int2-2ac-dd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494539 |
| 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: | -2298.78527371 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2298.7852737 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.5377 | 4.9206 | -7.4280 | 16.2067 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -273.2636 | -167.8886 | -246.3458 | 33.2255 | -1.5277 | -2.7895 |
Report data
This HTML file
