GENERAL INFO
| Title: | RR-int10_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478630 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| 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: | -2342.23340894 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2342.2334089 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2844 | 4.7683 | -0.7115 | 4.9893 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -277.4205 | -285.8746 | -280.8052 | 4.1519 | -12.9979 | -2.3059 |
Report data
This HTML file
