GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_25//gas_molsimps/Cr_3a1_25 OOH//gas_molsimps/Cr_3a1_25/OOH HS Cr_3a1_25_OOH_HSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195818 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H16CrN5O6 |
| 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: | -1697.62180511 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1697.6218051 | Eh |
Spin
S^2
S**2 before annihilation = 3.7940Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7533 | 3.2190 | 2.5585 | 4.4702 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.2769 | -188.4611 | -246.9492 | 12.9649 | -12.1292 | 7.4676 |
Report data
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