GENERAL INFO
| Title: | //gas_molsimps Co_31a_24//gas_molsimps/Co_31a_24 OH//gas_molsimps/Co_31a_24/OH LS Co_31a_24_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195981 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H18CoN4O3 |
| 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: | -1400.78710400 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1400.787104 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1931 | 8.5508 | 7.8295 | 11.6551 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -89.4609 | -146.2902 | -149.6936 | -6.8649 | -0.4547 | -9.2352 |
Report data
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