GENERAL INFO
| Title: | //gas_molsimps Cr_32a_33//gas_molsimps/Cr_32a_33 VAC//gas_molsimps/Cr_32a_33/VAC HS Cr_32a_33_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195838 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C22H14CrN6O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1487.51460058 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1487.5146006 | Eh |
Spin
S^2
S**2 before annihilation = 6.0209Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5906 | 6.6842 | 1.6017 | 6.8988 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -148.8487 | -218.6775 | -154.6711 | -2.7933 | -10.9609 | -0.2614 |
Report data
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