GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_20//gas_molsimps/Cr_3a1_20 VAC//gas_molsimps/Cr_3a1_20/VAC HS Cr_3a1_20_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195826 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H20CrN5O2 |
| 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: | -1589.56856987 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1589.5685699 | Eh |
Spin
S^2
S**2 before annihilation = 6.0295Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6319 | 4.7712 | -10.2496 | 11.6080 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.0534 | -130.6556 | -211.2139 | 1.6490 | 0.1807 | 4.7127 |
Report data
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