GENERAL INFO

Title: /Optimized_Structures Center_of_Cluster_3_(S)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34233
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: -1407.07394464 Eh

Energy Value Units
HF -1407.0739446 Eh
MP2 -1407.9984693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1250 -2.7979 -2.3079 4.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2297 -183.3433 -157.2837 8.5164 -7.1605 -10.2720

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