GENERAL INFO
| Title: | PhI |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68724 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Xie, Jiale |
| Formula: | C6H5I |
| Calculation type: | Single point Structure |
| Method(s): | RM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -529.320830837 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -529.3208308 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7803 | -1.3543 | 0.0006 | 1.5630 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -59.8276 | -58.8179 | -66.4029 | -3.3548 | 0.0051 | -0.0043 |
Report data
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