GENERAL INFO
| Title: | PIFA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/20559 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 10 H 5 F 6 I 1 O 4 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1295.27985096 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1295.279851 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5316 | -6.7255 | 3.6243 | 7.6584 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -137.8877 | -110.7093 | -145.8583 | -18.9106 | 31.5740 | -15.1599 |
Report data
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