GENERAL INFO
| Title: | //gas_molsimps Co_oct_desorbed_6_//gas_molsimps/Co_oct_desorbed_6_ OH//gas_molsimps/Co_oct_desorbed_6_/OH LS Co_oct_desorbed_6_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195870 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C22H17CoN4O5 |
| 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: | -1588.92736450 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1588.9273645 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7650 | 6.6015 | 12.8981 | 14.5095 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.3962 | -215.5123 | -176.2092 | -24.9533 | 0.4430 | -2.2179 |
Report data
This HTML file
