GENERAL INFO
| Title: | TS2c |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114506 |
| 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: | -6627.62487378 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6627.6248738 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1231 | -1.4605 | -8.9733 | 9.6128 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -292.7891 | -217.6191 | -278.9777 | 44.2072 | -2.9032 | -28.1124 |
Report data
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