GENERAL INFO
| Title: | SP_kcn_9cat_nrs |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92864 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C8N8K9 |
| 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 | C60 |
| Eps= 4.080000 | |
| Eps(inf)= 3.830000 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6142.63195451 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6142.6319545 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.1457 | -9.2686 | -17.5746 | 21.1148 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.7836 | -164.7555 | -114.3824 | 1.3127 | -16.9031 | -14.0753 |
Report data
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