GENERAL INFO
| Title: | //gas_molsimps Co_3a1_20//gas_molsimps/Co_3a1_20 OH//gas_molsimps/Co_3a1_20/OH LS Co_3a1_20_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195930 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21CoN5O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1724.11036797 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1724.110368 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6539 | 10.8788 | -1.9956 | 11.0796 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.9011 | -153.3260 | -196.2495 | -1.2603 | -1.9282 | 11.1260 |
Report data
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