GENERAL INFO

Title: 6_zc-int3Na.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501401
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6SiNa
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: 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: -2122.21981277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9484 3.5201 1.5790 11.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8875 -232.6407 -236.9313 -10.3843 -0.2748 6.0376

JOB |

Energies

Energy Value Units
SCF Done: -2122.21981277 Eh
Zero-point correction 0.611734 Eh
Thermal correction to Energy 0.631222 Eh
Thermal correction to Enthalpy 0.631840 Eh
Thermal correction to Gibbs Free Energy 0.572805 Eh
Sum of electronic and zero-point Energies -2121.608079 Eh
Sum of electronic and thermal Energies -2121.588591 Eh
Sum of electronic and thermal Enthalpies -2121.587973 Eh
Sum of electronic and thermal Free Energies -2121.647008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9484 3.5201 1.5789 11.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8875 -232.6408 -236.9313 -10.3843 -0.2748 6.0376

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