GENERAL INFO

Title: B4-Thi4-Tip_porphyrinoid_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337393
Program: Gaussian 16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C76H100B4S4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4647.92795637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0003 -0.0588 0.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-523.2749 -522.7276 -532.9641 -0.0014 0.0038 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -4647.92795637 Eh


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