GENERAL INFO
| Title: | S-ts4prime_c0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478606 |
| 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: | -2533.78304089 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2533.7830409 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2737 | -5.1146 | -2.1066 | 5.9805 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -290.3193 | -296.6679 | -309.9366 | 13.2226 | -3.5447 | 17.7891 |
Report data
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