GENERAL INFO
| Title: | co-pc-Py_+2_2_pcm_nbo_m6_pc2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286216 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Cooksy, Andrew |
| Formula: | C37H21CoN9 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3297.26500781 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3297.2650078 | Eh |
Spin
S^2
S**2 before annihilation = 0.7763Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0001 | -0.0037 | 5.0329 | 5.0329 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -139.6539 | -149.6769 | -223.1341 | 0.9444 | -0.0017 | -0.0201 |
Report data
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