GENERAL INFO
| Title: | Int1_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100066 |
| 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: | -6131.09901191 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6131.0990119 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.2865 | 2.6492 | 3.6862 | 8.5848 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -396.0417 | -399.8290 | -392.4175 | -0.7750 | 3.0173 | 21.4174 |
Report data
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