GENERAL INFO
| Title: | SR-ts5_c3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478615 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fernandez, Gilberto |
| Formula: | C36H42NO8PdNa |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2342.17656324 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2342.1765632 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2790 | 7.4167 | 6.2775 | 9.8005 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -260.1901 | -279.6237 | -305.2110 | 15.1824 | 25.6511 | 0.5002 |
Report data
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