GENERAL INFO
| Title: | //gas_molsimps Cr_31a_24//gas_molsimps/Cr_31a_24 OOH//gas_molsimps/Cr_31a_24/OOH HS Cr_31a_24_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195860 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H18CrN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1417.24280109 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1417.2428011 | Eh |
Spin
S^2
S**2 before annihilation = 3.7919Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7398 | 7.1460 | 10.0873 | 12.3841 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -92.8226 | -149.0997 | -161.6089 | -9.6226 | -3.8406 | -3.7100 |
Report data
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