GENERAL INFO
| Title: | co-pc-Py_CO2_+1_3_pcm_nbo_m6_pc2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286215 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Cooksy, Andrew |
| Formula: | C38H21CoN9O2 |
| 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: | -3486.09139250 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3486.0913925 | Eh |
Spin
S^2
S**2 before annihilation = 2.0293Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3525 | 0.0673 | 3.8417 | 3.8584 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -195.2549 | -200.2773 | -259.4261 | 0.7636 | 4.2321 | -0.1956 |
Report data
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