GENERAL INFO
| Title: | SP_c60cn_radical |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92889 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C61N |
| Calculation type: | Single point Structure |
| Method(s): | UM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -2378.71133384 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2378.7113338 | Eh |
Spin
S^2
S**2 before annihilation = 0.7927Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0001 | -0.0487 | -5.0494 | 5.0497 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -347.0138 | -347.9048 | -390.8371 | 0.0007 | 0.0031 | -0.4438 |
Report data
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