GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_20//gas_molsimps/Cr_3a1_20 OOH//gas_molsimps/Cr_3a1_20/OOH HS Cr_3a1_20_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195827 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21CrN5O4 |
| 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: | -1740.57588229 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1740.5758823 | Eh |
Spin
S^2
S**2 before annihilation = 3.7917Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.1358 | 10.7102 | -3.6165 | 12.0371 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -92.3227 | -155.2977 | -213.0148 | 4.6284 | -0.4557 | 5.0314 |
Report data
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