GENERAL INFO

Title: 4_zs-zr-ts2.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501389
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: -1959.94519779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7165 3.3335 -5.7746 7.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9843 -248.3259 -246.4242 -9.9687 20.0656 4.8965

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Energies

Energy Value Units
SCF Done: -1959.94519779 Eh
Zero-point correction 0.611367 Eh
Thermal correction to Energy 0.628774 Eh
Thermal correction to Enthalpy 0.629392 Eh
Thermal correction to Gibbs Free Energy 0.574168 Eh
Sum of electronic and zero-point Energies -1959.333831 Eh
Sum of electronic and thermal Energies -1959.316423 Eh
Sum of electronic and thermal Enthalpies -1959.315805 Eh
Sum of electronic and thermal Free Energies -1959.371030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7165 3.3335 -5.7746 7.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9843 -248.3259 -246.4242 -9.9687 20.0655 4.8965

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