GENERAL INFO

Title: OSiO_int
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501404
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6Si
Calculation type: Geometry optimization Minimum
Method(s): m062x thf - Grimme-D3
Temperature 195.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

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Energies

Energy Value Units
SCF Done: -1959.94267150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1549 -2.1894 -1.0819 18.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.4426 -227.6954 -231.1285 10.6051 -11.7222 12.4276

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Energies

Energy Value Units
SCF Done: -1959.94267150 Eh
Zero-point correction 0.612756 Eh
Thermal correction to Energy 0.630164 Eh
Thermal correction to Enthalpy 0.630782 Eh
Thermal correction to Gibbs Free Energy 0.576302 Eh
Sum of electronic and zero-point Energies -1959.329916 Eh
Sum of electronic and thermal Energies -1959.312507 Eh
Sum of electronic and thermal Enthalpies -1959.311889 Eh
Sum of electronic and thermal Free Energies -1959.366370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1549 -2.1894 -1.0819 18.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.4426 -227.6954 -231.1286 10.6051 -11.7222 12.4276

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