GENERAL INFO
| Title: | //gas_molsimps Cr_31a_24//gas_molsimps/Cr_31a_24 OH//gas_molsimps/Cr_31a_24/OH HS Cr_31a_24_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195861 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H18CrN4O3 |
| 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: | -1342.10712042 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1342.1071204 | Eh |
Spin
S^2
S**2 before annihilation = 3.7810Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0934 | 9.8883 | 7.5918 | 12.4669 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.4510 | -147.8209 | -151.8568 | -5.9410 | -3.2688 | -10.2799 |
Report data
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