GENERAL INFO

Title: /Catalytic_cycle_1 (3S,3aR)-Furanone
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19476
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C16H13ClO2
Calculation type: Geometry optimization Minimum
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1227.12691067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4858 1.0909 5.3311 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5926 -110.7172 -110.0445 -4.1270 -9.0294 -0.0415

JOB |

Energies

Energy Value Units
SCF Done: -1227.12691067 Eh
Zero-point correction 0.252428 Eh
Thermal correction to Energy 0.267816 Eh
Thermal correction to Enthalpy 0.268760 Eh
Thermal correction to Gibbs Free Energy 0.208069 Eh
Sum of electronic and zero-point Energies -1226.874482 Eh
Sum of electronic and thermal Energies -1226.859095 Eh
Sum of electronic and thermal Enthalpies -1226.858151 Eh
Sum of electronic and thermal Free Energies -1226.918841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4859 1.0909 5.3311 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5926 -110.7171 -110.0444 -4.1270 -9.0294 -0.0414

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