GENERAL INFO
| Title: | int3_oac |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478598 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fernandez, Gilberto |
| Formula: | C24H29O5PdNa |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1597.19328359 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1597.1932836 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2078 | 1.1120 | 4.8225 | 4.9534 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -197.1473 | -200.0975 | -187.0307 | -0.2159 | -2.0731 | -0.6339 |
Report data
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