GENERAL INFO
| Title: | //gas_molsimps Co_3a1_2_//gas_molsimps/Co_3a1_2_ OH//gas_molsimps/Co_3a1_2_/OH LS Co_3a1_2_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195909 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H25CoN6O |
| 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: | -1783.00732744 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1783.0073274 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.7384 | -0.7746 | 5.7843 | 6.9306 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.3473 | -138.9116 | -159.8701 | -7.3667 | 4.8476 | 0.1886 |
Report data
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