GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_28//gas_molsimps/Cr_3a1_28 VAC//gas_molsimps/Cr_3a1_28/VAC HS Cr_3a1_28_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195811 |
| 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: | -1514.59609188 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1514.5960919 | Eh |
Spin
S^2
S**2 before annihilation = 6.0340Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0336 | -6.2126 | -1.0835 | 6.3065 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -108.7415 | -181.2557 | -234.4634 | 0.0907 | 0.4136 | 23.4553 |
Report data
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