GENERAL INFO
| Title: | TS2a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114493 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C28H18Cl4O2Zn2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6627.59688607 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6627.5968861 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6340 | -0.7108 | -8.2422 | 8.6820 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -306.5553 | -215.9369 | -269.3033 | 46.2497 | -2.0014 | -23.5370 |
Report data
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