GENERAL INFO
| Title: | //gas_molsimps Cr_oct_desorbed_5_//gas_molsimps/Cr_oct_desorbed_5_ OOH//gas_molsimps/Cr_oct_desorbed_5_/OOH HS Cr_oct_desorbed_5_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195782 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H19CrN4O6 |
| 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: | -1759.03267481 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1759.0326748 | Eh |
Spin
S^2
S**2 before annihilation = 3.7948Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2595 | -3.5497 | 14.6692 | 15.1450 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.8768 | -235.9826 | -213.1740 | 14.9561 | -10.1197 | 31.8187 |
Report data
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