GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_8_//gas_molsimps/Cr_3a1_8_ OH//gas_molsimps/Cr_3a1_8_/OH HS Cr_3a1_8_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195798 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H22CrN5O3 |
| 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: | -1742.43353478 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1742.4335348 | Eh |
Spin
S^2
S**2 before annihilation = 3.7799Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1889 | 2.8739 | 2.4971 | 4.9663 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.5829 | -203.1400 | -238.1708 | 3.7363 | 0.7844 | 9.3679 |
Report data
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