GENERAL INFO
| Title: | TS2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114487 |
| 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: | -6627.55829368 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6627.5582937 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6550 | 4.3841 | 1.6031 | 4.7138 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -306.1437 | -212.0247 | -253.5799 | 13.6844 | 1.8538 | -4.6774 |
Report data
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