GENERAL INFO
| Title: | //gas_molsimps Co_3a1_7_//gas_molsimps/Co_3a1_7_ OH//gas_molsimps/Co_3a1_7_/OH LS Co_3a1_7_OH_LS-fromOOHgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195897 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H21CoN6O3 |
| 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: | -1817.09030495 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1817.0903049 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4852 | 3.5306 | 3.2115 | 4.9985 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.3264 | -204.8114 | -234.1984 | -3.9881 | 0.0374 | 9.1471 |
Report data
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