GENERAL INFO
| Title: | //gas_molsimps Co_31a_5_//gas_molsimps/Co_31a_5_ OH//gas_molsimps/Co_31a_5_/OH LS Co_31a_5_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195969 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H24CoN5O |
| 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: | -1613.32015726 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1613.3201573 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.0475 | 0.3526 | 4.5256 | 6.0818 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -70.0063 | -107.9561 | -171.2305 | 2.6354 | 0.0611 | 2.1673 |
Report data
This HTML file
