GENERAL INFO
| Title: | TS2e |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114520 |
| 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: | -6627.62338754 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6627.6233875 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0436 | 1.5210 | 5.1668 | 5.7606 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -300.0106 | -221.3967 | -274.2186 | -42.5207 | -4.8664 | 8.3717 |
Report data
This HTML file
