GENERAL INFO
| Title: | SP_kcn_2cat_nrs |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92876 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | CNK2 |
| 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: | -1292.68228478 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1292.6822848 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4323 | 0.9242 | 0.0022 | 1.0203 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 65.0701 | -31.7894 | -31.7382 | -0.0919 | -0.0876 | -0.0004 |
Report data
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