GENERAL INFO
| Title: | SS-int12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478559 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| 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: | -2342.24721355 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2342.2472136 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.6081 | -2.3870 | 11.5901 | 15.2429 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -264.7934 | -279.2941 | -293.2005 | 17.8595 | -10.6190 | 5.1978 |
Report data
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