GENERAL INFO

Title: /Optimized_Structures Center_of_Cluster_1_(R)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34246
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C23H30O3Si
Calculation type: Geometry optimization Minimum
Method(s): RB2PLYP-FC - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1407.07673551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0810 -4.7424 2.7348 5.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9738 -181.4737 -154.8247 7.9928 -19.2120 -11.2207

JOB |

Energies

Energy Value Units
SCF Done: -1407.07673551 Eh
Zero-point correction 0.475577 Eh
Thermal correction to Energy 0.506359 Eh
Thermal correction to Enthalpy 0.507303 Eh
Thermal correction to Gibbs Free Energy 0.406500 Eh
Sum of electronic and zero-point Energies -1407.521998 Eh
Sum of electronic and thermal Energies -1407.491217 Eh
Sum of electronic and thermal Enthalpies -1407.490272 Eh
Sum of electronic and thermal Free Energies -1407.591076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0810 -4.7424 2.7348 5.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9738 -181.4737 -154.8247 7.9928 -19.2120 -11.2207

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