GENERAL INFO
| Title: | S-int3_c4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478590 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fernandez, Gilberto |
| Formula: | C36H44NO8PdNa |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2343.42980504 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2343.429805 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1549 | 5.0569 | 2.2889 | 5.5530 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -270.8634 | -289.3866 | -273.8807 | 1.7000 | -21.1456 | -0.3882 |
Report data
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