GENERAL INFO
| Title: | ts4a_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100078 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C57H68BrF13O7PPdKSn |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7111.38676750 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7111.3867675 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2251 | 1.5335 | -8.4219 | 8.8448 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -534.5839 | -516.3164 | -516.9613 | 18.0911 | 1.4377 | 13.0580 |
Report data
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