GENERAL INFO

Title: /Optimized_Structures Center_of_Cluster_4_(S)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34232
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C23H30O3Si
Calculation type: Single point Structure
Method(s): RB2PLYP-FC - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1407.07254701 Eh

Energy Value Units
HF -1407.072547 Eh
MP2 -1407.9976359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9728 -0.5835 1.7833 2.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4249 -171.4747 -162.5495 2.7645 20.4050 -0.3435

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