GENERAL INFO
| Title: | //gas_molsimps Co_3a1_9_//gas_molsimps/Co_3a1_9_ OH//gas_molsimps/Co_3a1_9_/OH LS Co_3a1_9_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195894 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H20CoN5O3 |
| 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: | -1647.43576437 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1647.4357644 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5718 | 2.6698 | 4.0408 | 4.8767 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.6316 | -192.4483 | -202.2929 | -10.5064 | -5.4901 | 12.2541 |
Report data
This HTML file
