GENERAL INFO
| Title: | A_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100644 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C37H28OP2Pd |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2311.93292344 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2311.9329234 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0146 | 2.1328 | 3.0590 | 3.7292 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -228.9211 | -238.8347 | -244.4281 | -3.7341 | -3.0224 | 2.2292 |
Report data
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