GENERAL INFO
| Title: | //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_31a_1_//ht_paper_misc/mult_test_molsimps/Ru_31a_1_ VAC//ht_paper_misc/mult_test_molsimps/Ru_31a_1_/VAC HS Ru_31a_1_VAC_HS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195528 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H23N7Ru |
| Calculation type: | Single point Structure |
| Method(s): |
MOLECULAR INFO
| Charge / Multiplicity: | 2 5 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1672.16088092 | Eh |
Spin
S^2
S**2 before annihilation = 6.0196Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.8968 | -2.2324 | -3.9496 | 6.6754 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.7967 | -148.9764 | -156.3599 | -5.2995 | -10.3177 | -3.6312 |
Report data
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