GENERAL INFO
| Title: | B4-Thi4-Tip_monoanionic_porphyrinoid_4_1- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337396 |
| Program: | Gaussian 98 g16 ES64L-G16RevC.01 |
| Author: | Klopf, Jonas |
| Formula: | C76H100B4S4 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4647.99200663 | Eh |
Spin
S^2
S**2 before annihilation = 0.7792Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | 0.0008 | -3.6923 | 3.6923 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -626.8013 | -626.4211 | -567.6880 | 0.0001 | 0.0023 | 0.0010 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4647.99200663 | Eh |
Spin
S^2
S**2 before annihilation = 0.7792Report data
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