GENERAL INFO
| Title: | S-int3_c6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478592 |
| 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: | -2343.42828346 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2343.4282835 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1468 | 4.9584 | 2.7989 | 5.6957 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -270.8300 | -289.7037 | -274.3007 | 2.0093 | -21.2555 | -2.2922 |
Report data
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