GENERAL INFO
| Title: | c120cn_2_kcn4_radan_nrs |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93025 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C124N4K4 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
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: | -7344.04795041 | Eh |
Spin
S^2
S**2 before annihilation = 0.7580Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0567 | -14.7914 | -1.8127 | 15.2124 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -926.9605 | -768.4112 | -780.0144 | 14.8194 | -1.4660 | 0.8097 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7344.04795041 | Eh |
Spin
S^2
S**2 before annihilation = 0.7580Report data
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