GENERAL INFO

Title: 7_zc-ts3.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501392
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6Si
Calculation type: Geometry optimization TS
Method(s): m062x - 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: -1959.97242421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3463 -2.1680 -8.4612 13.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.2722 -231.2041 -246.2657 -9.9568 -23.2169 -4.3525

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Energies

Energy Value Units
SCF Done: -1959.97242421 Eh
Zero-point correction 0.610788 Eh
Thermal correction to Energy 0.628609 Eh
Thermal correction to Enthalpy 0.629227 Eh
Thermal correction to Gibbs Free Energy 0.573485 Eh
Sum of electronic and zero-point Energies -1959.361636 Eh
Sum of electronic and thermal Energies -1959.343815 Eh
Sum of electronic and thermal Enthalpies -1959.343197 Eh
Sum of electronic and thermal Free Energies -1959.398940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3463 -2.1680 -8.4612 13.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.2722 -231.2041 -246.2657 -9.9568 -23.2169 -4.3525

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