GENERAL INFO
| Title: | ts3_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100076 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Li, Yingzi |
| Formula: | C54H59F12O7PPd |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4286.04254626 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4286.0425463 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2826 | 6.3468 | -6.0527 | 8.7748 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -453.1840 | -460.4164 | -453.3669 | 5.7776 | -19.8412 | -15.3114 |
Report data
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