GENERAL INFO
| Title: | //gas_molsimps Cr_31a_28//gas_molsimps/Cr_31a_28 OOH//gas_molsimps/Cr_31a_28/OOH HS Cr_31a_28_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195857 |
| 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: | -1665.61441823 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1665.6144182 | Eh |
Spin
S^2
S**2 before annihilation = 3.7908Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.7016 | 10.5459 | -2.4315 | 11.4381 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.1185 | -187.6742 | -240.1899 | -2.9195 | -2.3800 | 5.3485 |
Report data
This HTML file
