GENERAL INFO
| Title: | //gas_molsimps Cr_41a_3_//gas_molsimps/Cr_41a_3_ VAC//gas_molsimps/Cr_41a_3_/VAC HS Cr_41a_3_VAC_HS-cartesiangas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195790 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H17CrN5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1323.18030649 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1323.1803065 | Eh |
Spin
S^2
S**2 before annihilation = 6.0244Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0055 | -0.5686 | 1.5148 | 2.5768 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -158.6188 | -159.1218 | -177.1667 | -1.8784 | 4.9641 | -1.2514 |
Report data
This HTML file
