GENERAL INFO
| Title: | //gas_molsimps Cr_31a_4_//gas_molsimps/Cr_31a_4_ OOH//gas_molsimps/Cr_31a_4_/OOH HS Cr_31a_4_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195854 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C33H26CrN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1783.43827485 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1783.4382749 | Eh |
Spin
S^2
S**2 before annihilation = 3.7896Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3149 | 1.1338 | -2.1009 | 4.9313 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.4675 | -161.6178 | -141.6275 | -18.9441 | 11.5267 | 14.6539 |
Report data
This HTML file
