GENERAL INFO
| Title: | SP_c60cn_kcn4_radcat_nrs |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92645 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C64N4K4 |
| Calculation type: | Single point Structure |
| Method(s): | UM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | C60 |
| Eps= 4.080000 | |
| Eps(inf)= 3.830000 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5057.09709761 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5057.0970976 | Eh |
Spin
S^2
S**2 before annihilation = 0.7925Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1956 | 2.7803 | 12.9392 | 13.2884 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -403.2377 | -395.1357 | -329.6049 | -0.1862 | 1.3181 | 8.7072 |
Report data
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