GENERAL INFO
| Title: | TS2_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100636 |
| 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: | -6507.79873242 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6507.7987324 | Eh |
Spin
S^2
S**2 before annihilation = 0.7581Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.8562 | -5.0487 | 8.0353 | 10.6601 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -412.8446 | -446.2428 | -468.2565 | -17.2503 | 9.3598 | 17.6655 |
Report data
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