GENERAL INFO
| Title: | TS2b |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114500 |
| 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: | -6627.60685215 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6627.6068522 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3059 | 1.2100 | 5.0960 | 6.1937 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -306.4166 | -218.0747 | -263.9693 | -45.2823 | -2.9228 | 7.7055 |
Report data
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