GENERAL INFO
| Title: | //gas_molsimps Co_3a1_17//gas_molsimps/Co_3a1_17 OH//gas_molsimps/Co_3a1_17/OH LS Co_3a1_17_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195939 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21CoN4O4 |
| 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: | -1744.82391496 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1744.823915 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.4920 | 5.7398 | 5.1242 | 8.4497 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -164.3747 | -225.6636 | -197.9913 | 8.6874 | 2.6157 | 10.1078 |
Report data
This HTML file
