GENERAL INFO
| Title: | R-ts4prime_a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478612 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fernandez, Gilberto |
| Formula: | C41H44NO8PdNa |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2533.78144244 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2533.7814424 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.2953 | 0.7769 | 1.1882 | 5.4823 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -277.2592 | -303.6836 | -315.2162 | 12.4812 | -14.4802 | 4.5688 |
Report data
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