GENERAL INFO
| Title: | co-pc-Im_CO2_+1_3_pcm_nbo_m6_pc2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286219 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Cooksy, Andrew |
| Formula: | C36H20CoN10O2 |
| 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: | -3464.06023457 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3464.0602346 | Eh |
Spin
S^2
S**2 before annihilation = 2.0292Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4869 | -0.0518 | 6.2658 | 6.4400 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -193.1803 | -197.0135 | -243.0068 | -0.8613 | 8.2336 | -0.4020 |
Report data
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