GENERAL INFO
| Title: | //gas_molsimps Co_31a_3_//gas_molsimps/Co_31a_3_ OH//gas_molsimps/Co_31a_3_/OH LS Co_31a_3_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195972 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H23CoN6O |
| 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: | -1629.33316366 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1629.3331637 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.2471 | -0.3580 | 3.0302 | 3.7895 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -60.5636 | -109.0165 | -171.0907 | 3.9206 | 2.1321 | 2.7280 |
Report data
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