GENERAL INFO
| Title: | SP_kcn_3cat_nrs |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92874 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C2N2K3 |
| 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: | -1985.52058538 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1985.5205854 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7091 | 0.0242 | 0.3673 | 2.7340 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -53.0998 | 240.0362 | -54.7426 | 1.0099 | 0.1154 | -11.9746 |
Report data
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