GENERAL INFO
| Title: | //gas_molsimps Cr_32a_35//gas_molsimps/Cr_32a_35 OH//gas_molsimps/Cr_32a_35/OH HS Cr_32a_35_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195837 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10CrN5O5 |
| 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: | -1314.03213590 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1314.0321359 | Eh |
Spin
S^2
S**2 before annihilation = 3.7803Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2124 | 4.5455 | 1.7974 | 5.8491 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -113.2362 | -128.5238 | -201.0469 | 21.3776 | 8.8974 | -2.0707 |
Report data
This HTML file
