GENERAL INFO
| Title: | //gas_molsimps Co_3a1_22//gas_molsimps/Co_3a1_22 OOH//gas_molsimps/Co_3a1_22/OOH LS Co_3a1_22_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195926 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H22CoN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1783.25500461 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1783.2550046 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0898 | 9.4915 | -0.2888 | 9.5582 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.8971 | -156.6888 | -204.2417 | 2.5791 | 3.2935 | 9.8121 |
Report data
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