GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_23//gas_molsimps/Cr_3a1_23 OOH//gas_molsimps/Cr_3a1_23/OOH HS Cr_3a1_23_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195821 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H20CrN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1570.90706161 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1570.9070616 | Eh |
Spin
S^2
S**2 before annihilation = 3.7859Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.7517 | 9.9654 | 0.5201 | 12.0484 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.2079 | -167.5748 | -170.2104 | -2.1745 | -1.7905 | 10.9150 |
Report data
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