GENERAL INFO
| Title: | //gas_molsimps Co_3a1_20//gas_molsimps/Co_3a1_20 VAC//gas_molsimps/Co_3a1_20/VAC HS Co_3a1_20_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195928 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H20CoN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1648.28451835 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1648.2845184 | Eh |
Spin
S^2
S**2 before annihilation = 3.7608Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2572 | 5.9892 | -9.0666 | 11.0982 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.6930 | -132.2773 | -205.7175 | 0.6549 | -0.4149 | 8.2407 |
Report data
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