GENERAL INFO
| Title: | /noDisp/complexes sin-fenilniph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15230 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 6 H 8 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: | -745.764694052 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -745.7646941 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1284 | -0.0027 | -0.0146 | 0.1292 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.5521 | -71.6109 | -76.2288 | -0.0084 | -0.0070 | 0.0022 |
Report data
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