GENERAL INFO
| Title: | //gas_molsimps Co_3a1_22//gas_molsimps/Co_3a1_22 OH//gas_molsimps/Co_3a1_22/OH LS Co_3a1_22_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195927 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H22CoN4O3 |
| 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: | -1708.11659758 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1708.1165976 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4405 | 9.9134 | -2.4343 | 10.3090 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.3895 | -152.5142 | -196.9323 | -1.7929 | -2.7463 | 12.0342 |
Report data
This HTML file
