GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_3_//gas_molsimps/Cr_3a1_3_ VAC//gas_molsimps/Cr_3a1_3_/VAC HS Cr_3a1_3_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195802 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H22CrN6 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1494.80527792 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1494.8052779 | Eh |
Spin
S^2
S**2 before annihilation = 6.0251Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6759 | -0.6227 | -1.1313 | 2.1157 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -51.5201 | -107.0011 | -155.3521 | 3.6430 | -0.4604 | 3.1523 |
Report data
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