GENERAL INFO
| Title: | //gas_molsimps Co_3a1_3_//gas_molsimps/Co_3a1_3_ OOH//gas_molsimps/Co_3a1_3_/OOH LS Co_3a1_3_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195902 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H23CoN6O2 |
| 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: | -1704.47713622 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1704.4771362 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4377 | -0.7805 | 7.0564 | 7.1129 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.5774 | -120.4810 | -158.9922 | 6.2252 | -0.5572 | 1.4713 |
Report data
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