GENERAL INFO
| Title: | co-pc_CO_+2_2_pcm_nbo_m6_pc2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286222 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Cooksy, Andrew |
| Formula: | C33H16CoN8O |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3162.38270257 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3162.3827026 | Eh |
Spin
S^2
S**2 before annihilation = 0.7668Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0042 | 0.0015 | -0.6923 | 0.6923 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -92.8552 | -92.8796 | -242.0833 | -0.0024 | 0.0009 | 0.0132 |
Report data
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