GENERAL INFO
| Title: | SP_B3T |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79258 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | García-Padilla, Eduardo |
| Formula: | C52H48FeN6S2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3259.45093833 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3259.4509383 | Eh |
Spin
S^2
S**2 before annihilation = 2.1709Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1153 | -0.0958 | 14.2032 | 14.2472 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -298.1802 | -413.4111 | -324.5363 | -9.7794 | -8.3756 | -3.0353 |
Report data
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