GENERAL INFO

Title: /4x4 4x4-2L_AB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216297
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C96H36
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3679.29206825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.4324 -406.2902 -556.5974 -3.1734 20.3746 7.9563

JOB |

Energies

Energy Value Units
SCF Done: -3679.29206825 Eh


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