GENERAL INFO
| Title: | E_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100631 |
| 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: | -5117.52031235 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5117.5203123 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0005 | 2.0846 | 6.1310 | 6.4757 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -269.3241 | -306.9037 | -284.0693 | -0.0015 | 0.0009 | -15.0451 |
Report data
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