GENERAL INFO
| Title: | //gas_molsimps Co_3a1_7_//gas_molsimps/Co_3a1_7_ OOH//gas_molsimps/Co_3a1_7_/OOH LS Co_3a1_7_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195896 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H21CoN6O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1892.23409404 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1892.234094 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8276 | 4.5748 | 3.2744 | 5.9153 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.6594 | -210.8984 | -242.2885 | 3.4420 | -0.0222 | 4.1573 |
Report data
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