GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_21//gas_molsimps/Cr_3a1_21 OH//gas_molsimps/Cr_3a1_21/OH HS Cr_3a1_21_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195825 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H19CrN5O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1511.77977597 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1511.779776 | Eh |
Spin
S^2
S**2 before annihilation = 3.7774Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1495 | 11.2401 | -1.1878 | 11.3037 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.6751 | -160.2398 | -169.3360 | 4.5913 | -2.4691 | 17.0692 |
Report data
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