GENERAL INFO
| Title: | py-opt-benzene-nmr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215764 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Peñas-Defrutos, Marconi N. |
| Formula: | C52H49FeN5 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2407.66635757 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2407.6663576 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1380 | 2.2878 | 7.5126 | 7.8545 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -315.5542 | -312.0905 | -321.9815 | 3.2817 | -0.8021 | 4.0379 |
Report data
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