GENERAL INFO
| Title: | //gas_molsimps Cr_32a_32//gas_molsimps/Cr_32a_32 OOH//gas_molsimps/Cr_32a_32/OOH HS Cr_32a_32_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195842 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H15CrN6O4 |
| 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: | -1525.12882525 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1525.1288252 | Eh |
Spin
S^2
S**2 before annihilation = 3.7861Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3121 | 2.1748 | 7.0781 | 7.4113 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.2233 | -189.9752 | -184.9097 | -0.3287 | 18.5191 | -4.5127 |
Report data
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