GENERAL INFO
| Title: | ts2_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100073 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C57H68F13O7PPdSn |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4508.93139121 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4508.9313912 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2193 | 5.1258 | -3.0814 | 6.7921 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -499.0441 | -478.6028 | -523.2464 | -22.9561 | -8.9031 | -9.0483 |
Report data
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