GENERAL INFO
| Title: | B_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100627 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C52H48NO11P2Pd |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3702.27187710 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3702.2718771 | Eh |
Spin
S^2
S**2 before annihilation = 0.7545Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4494 | -4.0864 | 8.0277 | 9.6458 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -363.8669 | -377.9143 | -427.5208 | -5.2941 | 15.6191 | 19.2102 |
Report data
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