GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_10//gas_molsimps/Cr_3a1_10 OH//gas_molsimps/Cr_3a1_10/OH HS Cr_3a1_10_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195834 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H23CrN4O3 |
| 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: | -1726.43533454 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1726.4353345 | Eh |
Spin
S^2
S**2 before annihilation = 3.7765Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4631 | 2.1222 | 2.1401 | 3.3503 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -164.9268 | -203.8851 | -234.7916 | -1.7280 | -3.7926 | 10.0710 |
Report data
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