GENERAL INFO
| Title: | /benchmarking/M06_6_311+Gdp TS_bH_elim_isomer |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29633 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C42H37BrFeNiP2 |
| 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: | -7650.52666180 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7650.5266618 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.0421 | -0.9731 | 0.1367 | 7.1103 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -315.4987 | -299.6105 | -296.0558 | 12.0666 | -8.6309 | 7.9016 |
Report data
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