GENERAL INFO
| Title: | co-pc-Im_CO_+2_2_pcm_nbo_m6_pc2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286218 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Cooksy, Andrew |
| Formula: | C36H20CoN10O |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3388.58938765 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3388.5893877 | Eh |
Spin
S^2
S**2 before annihilation = 0.7747Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6326 | -0.0001 | 5.6207 | 5.8530 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.7697 | -154.1466 | -226.4813 | -0.0004 | 6.1903 | -0.0036 |
Report data
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