GENERAL INFO
| Title: | /noDisp/complexes sin-clniph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15236 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 Cl 1 Ni 1 P 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -974.396215303 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -974.3962153 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7228 | 1.7794 | 3.0873 | 4.4846 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -54.6806 | -51.0422 | -56.5028 | 4.1521 | 7.2057 | -4.7098 |
Report data
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