GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_20//gas_molsimps/Cr_3a1_20 OH//gas_molsimps/Cr_3a1_20/OH HS Cr_3a1_20_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195828 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21CrN5O3 |
| 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: | -1665.43350661 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1665.4335066 | Eh |
Spin
S^2
S**2 before annihilation = 3.7782Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4867 | 11.0402 | -3.1909 | 11.5024 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.9017 | -153.4147 | -200.2257 | -2.1180 | -2.0207 | 10.8046 |
Report data
This HTML file
