GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_26//gas_molsimps/Cr_3a1_26 OOH//gas_molsimps/Cr_3a1_26/OOH HS Cr_3a1_26_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195815 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H17CrN4O6 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1681.61151744 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1681.6115174 | Eh |
Spin
S^2
S**2 before annihilation = 3.7876Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0378 | 2.9837 | -0.9878 | 3.1431 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.3258 | -194.3674 | -232.6417 | -6.1072 | 19.9966 | 4.1284 |
Report data
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