GENERAL INFO
| Title: | //gas_molsimps Co_3a1_2_//gas_molsimps/Co_3a1_2_ OOH//gas_molsimps/Co_3a1_2_/OOH LS Co_3a1_2_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195908 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H25CoN6O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1858.13840395 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1858.1384039 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0484 | 2.1814 | 5.9606 | 6.4332 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.7428 | -121.4404 | -182.5134 | 1.6019 | -0.1384 | 0.4485 |
Report data
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