GENERAL INFO
| Title: | //gas_molsimps Co_32a_33//gas_molsimps/Co_32a_33 OH//gas_molsimps/Co_32a_33/OH LS Co_32a_33_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195954 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C22H15CoN6O4 |
| 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: | -1622.03718329 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1622.0371833 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0235 | 6.5331 | 5.3364 | 8.9611 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.0020 | -213.3229 | -177.4002 | 3.3496 | -15.9037 | -9.3476 |
Report data
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