GENERAL INFO

Title: 7_zc-ts3Na.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501402
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6SiNa
Calculation type: Geometry optimization TS
Method(s): m062x thf - Grimme-D3
Temperature 195.150 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2122.20770481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5558 6.2417 4.3425 11.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.5011 -225.4453 -209.9659 16.7394 5.4971 1.8743

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Energies

Energy Value Units
SCF Done: -2122.20770481 Eh
Zero-point correction 0.613695 Eh
Thermal correction to Energy 0.631900 Eh
Thermal correction to Enthalpy 0.632518 Eh
Thermal correction to Gibbs Free Energy 0.577619 Eh
Sum of electronic and zero-point Energies -2121.594009 Eh
Sum of electronic and thermal Energies -2121.575805 Eh
Sum of electronic and thermal Enthalpies -2121.575187 Eh
Sum of electronic and thermal Free Energies -2121.630086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5558 6.2417 4.3425 11.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.5010 -225.4453 -209.9659 16.7394 5.4971 1.8743

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