GENERAL INFO
| Title: | Int2_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100067 |
| 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: | -6131.12335812 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6131.1233581 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6189 | -1.6852 | 11.5373 | 11.6761 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -397.9538 | -410.4393 | -383.0839 | 9.6054 | -18.1745 | 0.4571 |
Report data
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