GENERAL INFO
| Title: | /noDisp/complexes sin-h2opdph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15588 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 5 O 1 P 1 Pd 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -547.528357448 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -547.5283574 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9076 | -0.0322 | 1.5582 | 2.4633 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -28.8182 | -40.9133 | -43.2360 | -0.0885 | 5.1610 | 0.0204 |
Report data
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