GENERAL INFO
| Title: | SP_c60cn_kcn3_nrs |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92899 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C63N3K3 |
| 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: | -4364.43187568 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4364.4318757 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.3563 | -1.7730 | 10.6829 | 17.1947 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -420.4628 | -414.0193 | -375.6330 | -0.7475 | -66.1719 | -23.5515 |
Report data
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