GENERAL INFO
| Title: | /noDisp/complexes sin-nchpdph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15518 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 4 N 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: | -564.542759720 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -564.5427597 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1033 | -0.5017 | 1.1234 | 2.4368 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -28.1692 | -46.9804 | -42.4502 | -4.7533 | 10.6277 | -2.5329 |
Report data
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