GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_25//gas_molsimps/Cr_3a1_25 VAC//gas_molsimps/Cr_3a1_25/VAC HS Cr_3a1_25_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195817 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H15CrN5O4 |
| 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: | -1546.60050990 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1546.6005099 | Eh |
Spin
S^2
S**2 before annihilation = 6.0298Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0003 | -5.8634 | -0.6631 | 5.9008 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.1777 | -158.2934 | -259.5124 | 0.0013 | -0.0030 | 2.0141 |
Report data
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