GENERAL INFO
| Title: | ts8_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114322 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C40H55NO3P2Pd |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2647.82697523 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2647.8269752 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.9781 | -3.1314 | 0.2333 | 5.0681 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -294.2131 | -305.0944 | -296.7792 | -10.9799 | -14.7722 | 0.6199 |
Report data
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