GENERAL INFO
| Title: | ts5_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114319 |
| 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: | -2647.84629237 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2647.8462924 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.9658 | 4.9928 | -2.2046 | 15.9299 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -300.3106 | -296.5247 | -305.2310 | -25.6744 | 15.1943 | 0.4462 |
Report data
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