GENERAL INFO
| Title: | S-int3_c5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478591 |
| 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: | -2343.42850148 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2343.4285015 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9307 | 1.4560 | -2.8855 | 3.3633 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -272.6214 | -276.0532 | -294.0426 | 12.1164 | 15.8664 | 1.5006 |
Report data
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