GENERAL INFO
| Title: | //gas_molsimps Cr_32a_32//gas_molsimps/Cr_32a_32 OH//gas_molsimps/Cr_32a_32/OH HS Cr_32a_32_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195843 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H15CrN6O3 |
| 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: | -1449.98887218 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1449.9888722 | Eh |
Spin
S^2
S**2 before annihilation = 3.7814Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0479 | 0.2473 | 5.0433 | 5.1569 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.1370 | -186.4773 | -171.8427 | -7.0718 | 20.3982 | -3.5581 |
Report data
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