GENERAL INFO
| Title: | //gas_molsimps Cr_31a_28//gas_molsimps/Cr_31a_28 VAC//gas_molsimps/Cr_31a_28/VAC HS Cr_31a_28_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195856 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H17CrN3O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1514.62639656 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1514.6263966 | Eh |
Spin
S^2
S**2 before annihilation = 6.0257Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.2200 | 7.6779 | -0.3967 | 9.2928 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -133.0010 | -174.4596 | -233.5391 | -3.6891 | 4.4819 | -1.7025 |
Report data
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