GENERAL INFO
| Title: | SP_mln_rad_MeButa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93312 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C4H3N2 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | MethylButanoate |
| Eps= 5.560700 | |
| Eps(inf)= 1.925989 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -263.742495062 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -263.7424951 | Eh |
Spin
S^2
S**2 before annihilation = 0.7704Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1066 | 4.8194 | 0.0004 | 4.8206 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -49.9118 | -33.8067 | -33.8506 | -0.5060 | -0.0006 | 0.0009 |
Report data
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