GENERAL INFO
| Title: | TS4_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100638 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C43H33BrOP2Pd |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5117.47544579 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5117.4754458 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0909 | 4.9964 | 3.7947 | 6.2747 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -277.9407 | -290.8561 | -302.3180 | 4.6687 | -0.3364 | -14.4546 |
Report data
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