GENERAL INFO
| Title: | //gas_molsimps Cr_31a_24//gas_molsimps/Cr_31a_24 VAC//gas_molsimps/Cr_31a_24/VAC HS Cr_31a_24_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195859 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H17CrN4O2 |
| 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: | -1266.25841727 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1266.2584173 | Eh |
Spin
S^2
S**2 before annihilation = 6.0261Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3252 | 10.4039 | 3.9186 | 11.1961 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -80.4216 | -153.6502 | -133.3016 | -8.3942 | -4.5664 | -11.5111 |
Report data
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