GENERAL INFO
| Title: | ts1_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100072 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Li, Yingzi |
| Formula: | C45H42BrF12O2PPd |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6131.08976876 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6131.0897688 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6186 | 1.2614 | 5.7016 | 6.3997 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -395.6076 | -412.4950 | -375.0903 | 5.9503 | 5.3215 | 14.0048 |
Report data
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