GENERAL INFO
| Title: | //gas_molsimps Cr_41a_3_//gas_molsimps/Cr_41a_3_ OH//gas_molsimps/Cr_41a_3_/OH HS Cr_41a_3_OH_HS-cartesiangas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195792 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H18CrN5O |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1399.02771840 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1399.0277184 | Eh |
Spin
S^2
S**2 before annihilation = 3.7813Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6111 | 0.1487 | 6.8542 | 6.8830 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.9819 | -168.2513 | -188.3705 | 0.5882 | -2.9237 | -1.0684 |
Report data
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