GENERAL INFO
| Title: | //gas_molsimps Cr_32a_31//gas_molsimps/Cr_32a_31 OOH//gas_molsimps/Cr_32a_31/OOH HS Cr_32a_31_OOH_HSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195845 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H18CrN7O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1506.96866920 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1506.9686692 | Eh |
Spin
S^2
S**2 before annihilation = 3.7899Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8062 | 0.5818 | 3.5635 | 4.0373 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -92.7842 | -90.0753 | -154.8305 | 1.2444 | -29.0715 | -0.0011 |
Report data
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