GENERAL INFO
| Title: | R-ts1prime_l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478583 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fernandez, Gilberto |
| Formula: | C50H53N2O12PdNa |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3237.39756374 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3237.3975637 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2578 | 3.8785 | -0.6649 | 3.9436 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -361.2557 | -379.0412 | -392.5388 | 3.5089 | -29.2416 | 16.9704 |
Report data
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