GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_21//gas_molsimps/Cr_3a1_21 VAC//gas_molsimps/Cr_3a1_21/VAC HS Cr_3a1_21_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195823 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H18CrN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1435.90417521 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1435.9041752 | Eh |
Spin
S^2
S**2 before annihilation = 6.0296Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4401 | 6.5065 | -9.8736 | 11.8329 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.7371 | -134.2039 | -181.4165 | 0.5504 | -9.3512 | 20.5471 |
Report data
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