GENERAL INFO
| Title: | //gas_molsimps Cr_oct_desorbed_6_ Cr_pbp_6_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195778 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C22H16CrN4O4 |
| 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: | -1454.42714375 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1454.4271438 | Eh |
Spin
S^2
S**2 before annihilation = 6.0285Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0024 | -0.0001 | 6.0927 | 6.0927 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -126.6669 | -231.3958 | -166.5076 | -0.0249 | 0.0029 | -0.0004 |
Report data
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