GENERAL INFO
| Title: | SP_tsc120cn_2c_kcn4_triplet_nrs |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92620 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C124N4K4 |
| Calculation type: | Single point Structure |
| Method(s): | UM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -7343.15639317 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7343.1563932 | Eh |
Spin
S^2
S**2 before annihilation = 2.0448Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1812 | -14.5768 | -0.5846 | 14.6362 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -833.4917 | -737.7079 | -770.7118 | 27.5912 | -3.6859 | 0.5847 |
Report data
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