GENERAL INFO
| Title: | ts4_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114317 |
| Program: | Gaussian 16 ES64L-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: | -2647.85719934 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2647.8571993 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -15.2772 | -2.7697 | -3.3605 | 15.8857 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -292.6836 | -312.6875 | -305.0868 | 1.4996 | -16.0295 | 1.3478 |
Report data
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