GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_29//gas_molsimps/Cr_3a1_29 OH//gas_molsimps/Cr_3a1_29/OH HS Cr_3a1_29_OH_HSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195810 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H16CrN3O5 |
| 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: | -1436.82123582 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1436.8212358 | Eh |
Spin
S^2
S**2 before annihilation = 3.7753Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0206 | 1.7282 | 1.3421 | 2.4144 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.3494 | -162.8523 | -209.6477 | -12.5557 | 12.1598 | 7.5989 |
Report data
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