GENERAL INFO
| Title: | //gas_molsimps Cr_31a_19//gas_molsimps/Cr_31a_19 OOH//gas_molsimps/Cr_31a_19/OOH HS Cr_31a_19_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195863 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20CrN6O4 |
| 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: | -1756.57351055 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1756.5735105 | Eh |
Spin
S^2
S**2 before annihilation = 3.7947Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3177 | 7.8014 | 8.4402 | 11.9627 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.0428 | -171.1181 | -202.1764 | 17.8452 | -1.7197 | -5.3286 |
Report data
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