GENERAL INFO
| Title: | TS3_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100637 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C58H53BrNO11P2Pd |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6507.81979638 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6507.8197964 | Eh |
Spin
S^2
S**2 before annihilation = 0.7572Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.7333 | 5.5632 | 1.0867 | 8.0623 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -421.2851 | -440.8494 | -447.8458 | -4.5374 | -0.1688 | -20.0611 |
Report data
This HTML file
