GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_8_//gas_molsimps/Cr_3a1_8_ OOH//gas_molsimps/Cr_3a1_8_/OOH HS Cr_3a1_8_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195797 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H22CrN5O4 |
| 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: | -1817.57054600 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1817.570546 | Eh |
Spin
S^2
S**2 before annihilation = 3.7937Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5136 | 3.9120 | 3.3400 | 6.2293 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.8612 | -209.8731 | -246.7069 | 3.4151 | -0.0398 | 4.3555 |
Report data
This HTML file
