GENERAL INFO

Title: /Optimized_Structures Center_of_Cluster_9_(S)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34227
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: -1407.07256920 Eh

Energy Value Units
HF -1407.0725692 Eh
MP2 -1407.9985042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7549 -0.9816 -4.1909 4.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8493 -172.9345 -158.7116 5.1766 6.3889 3.8953

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