GENERAL INFO
| Title: | //gas_molsimps Co_3a1_19//gas_molsimps/Co_3a1_19 OH//gas_molsimps/Co_3a1_19/OH LS Co_3a1_19_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195936 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20CoN6O3 |
| 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: | -1740.11406507 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1740.1140651 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8200 | 10.7467 | -2.5319 | 11.1900 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.0316 | -152.7248 | -199.2263 | -3.2777 | 0.2660 | 11.7266 |
Report data
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