GENERAL INFO
| Title: | ts5_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100079 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C57H68BrF12O7PPdSn |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6983.13671636 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6983.1367164 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6104 | 4.3469 | -4.2807 | 6.1313 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -512.3393 | -488.0186 | -537.7790 | -22.2737 | -6.7357 | -13.1858 |
Report data
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