GENERAL INFO
| Title: | co-pc_CO2_+1_3_pcm_nbo_m6_pc2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286223 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Cooksy, Andrew |
| Formula: | C33H16CoN8O2 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3237.87145120 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3237.8714512 | Eh |
Spin
S^2
S**2 before annihilation = 2.0283Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0512 | 0.0993 | -1.2497 | 1.2547 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -163.5578 | -158.7109 | -252.5586 | -0.1925 | -0.1541 | 0.3302 |
Report data
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