GENERAL INFO
| Title: | //gas_molsimps Co_31a_5_//gas_molsimps/Co_31a_5_ OOH//gas_molsimps/Co_31a_5_/OOH LS Co_31a_5_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195968 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H24CoN5O2 |
| 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: | -1688.46016250 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1688.4601625 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2825 | -1.1070 | 5.1649 | 6.2191 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.2281 | -114.8339 | -174.5410 | -0.3391 | 2.4075 | 8.1563 |
Report data
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