GENERAL INFO
| Title: | //gas_molsimps Co_31a_23//gas_molsimps/Co_31a_23 OOH//gas_molsimps/Co_31a_23/OOH LS Co_31a_23_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195983 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H20CoN4O4 |
| 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: | -1629.58829008 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1629.5882901 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9293 | 6.6912 | 9.1632 | 11.7182 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.6722 | -170.8215 | -176.0810 | -0.1620 | -0.2873 | -10.7086 |
Report data
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