GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_29//gas_molsimps/Cr_3a1_29 OOH//gas_molsimps/Cr_3a1_29/OOH HS Cr_3a1_29_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195809 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H16CrN3O6 |
| 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: | -1511.95583023 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1511.9558302 | Eh |
Spin
S^2
S**2 before annihilation = 3.7848Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9070 | 2.3842 | 1.4923 | 2.9553 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.2968 | -170.9663 | -214.8249 | 13.2008 | -13.2119 | 7.7351 |
Report data
This HTML file
