GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_28//gas_molsimps/Cr_3a1_28 OOH//gas_molsimps/Cr_3a1_28/OOH HS Cr_3a1_28_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195812 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H18CrN3O6 |
| 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: | -1665.61572828 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1665.6157283 | Eh |
Spin
S^2
S**2 before annihilation = 3.7840Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4012 | 2.1829 | 0.8879 | 2.7417 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -126.4474 | -190.6122 | -233.9188 | 2.3172 | 14.2749 | 0.8840 |
Report data
This HTML file
