GENERAL INFO
| Title: | /reaction_profiles/POPh3 NidppfPOPh3BrR |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29559 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C60H52BrFeNiO3P3 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -8912.19580476 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8912.1958048 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.8216 | 1.1898 | -1.4314 | 3.3803 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -428.5424 | -431.8943 | -422.8141 | -3.0535 | 2.8137 | -4.1961 |
Report data
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