GENERAL INFO
| Title: | R-ts1prime_m |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478584 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fernandez, Gilberto |
| Formula: | C33H37NO9PdNa |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2300.31208602 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2300.312086 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.5187 | 6.7687 | -0.0094 | 7.6286 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -279.1547 | -275.5810 | -312.6191 | 2.4457 | -20.5846 | 20.8644 |
Report data
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