GENERAL INFO
| Title: | //gas_molsimps Cr_32a_35//gas_molsimps/Cr_32a_35 OOH//gas_molsimps/Cr_32a_35/OOH HS Cr_32a_35_OH_HS-fromOHgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195836 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10CrN5O6 |
| 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: | -1389.16054952 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1389.1605495 | Eh |
Spin
S^2
S**2 before annihilation = 3.7918Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.5751 | 4.9809 | 1.7470 | 6.9852 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -118.1227 | -135.3417 | -204.9320 | 25.0757 | 10.6998 | 4.7309 |
Report data
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