GENERAL INFO
| Title: | SP_c60cn_ksalt_nrs |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92892 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C61NK |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -2978.74433010 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2978.7443301 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.5438 | 8.7053 | 15.2114 | 17.5941 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -383.8227 | -350.1925 | -286.1044 | -2.1866 | -12.0969 | 60.6084 |
Report data
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