GENERAL INFO
| Title: | TS2d |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114512 |
| 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: | -6627.63279711 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6627.6327971 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2654 | -1.5638 | -8.9726 | 9.6756 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -292.2739 | -217.5839 | -280.5573 | 43.6520 | -2.9932 | -28.8853 |
Report data
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