GENERAL INFO
| Title: | //gas_molsimps Co_3a1_25//gas_molsimps/Co_3a1_25 OOH//gas_molsimps/Co_3a1_25/OOH LS Co_3a1_25_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195920 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H16CoN5O6 |
| 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: | -1756.28546057 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1756.2854606 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6262 | 2.8559 | 2.6223 | 4.2044 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -99.0768 | -186.2728 | -239.5340 | 3.1650 | -3.9813 | 13.9214 |
Report data
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