GENERAL INFO
| Title: | //gas_molsimps Co_3a1_1_//gas_molsimps/Co_3a1_1_ OOH//gas_molsimps/Co_3a1_1_/OOH LS Co_3a1_1_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195932 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H24CoN7O2 |
| 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: | -1874.14778233 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1874.1477823 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8454 | 4.2927 | 6.0632 | 7.6548 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.7122 | -127.5083 | -176.9053 | -2.8958 | -1.3972 | -5.0157 |
Report data
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