GENERAL INFO
| Title: | SP_tscnattack |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92823 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C61N |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2378.84909549 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2378.8490955 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0734 | -0.7498 | -20.9174 | 20.9310 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -366.3281 | -365.5858 | -502.4431 | -0.1355 | -0.1012 | -0.9434 |
Report data
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