GENERAL INFO
| Title: | //gas_molsimps Cr_oct_desorbed_2_//gas_molsimps/Cr_oct_desorbed_2_ OH//gas_molsimps/Cr_oct_desorbed_2_/OH HS Cr_oct_desorbed_2_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195789 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20CrN5O5 |
| 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: | -1853.56903772 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1853.5690377 | Eh |
Spin
S^2
S**2 before annihilation = 3.7864Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5037 | 3.5750 | 12.5260 | 13.2646 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -151.0484 | -224.3875 | -250.8710 | 4.8566 | -4.0050 | 44.2087 |
Report data
This HTML file
