GENERAL INFO
| Title: | D_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100629 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C37H28BrOP2Pd |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4885.98607871 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4885.9860787 | Eh |
Spin
S^2
S**2 before annihilation = 0.7537Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1266 | 12.7069 | 1.0578 | 12.7514 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -224.5399 | -268.2889 | -261.6676 | -0.4407 | 3.9663 | -2.1955 |
Report data
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