GENERAL INFO

Title: /Catalytic_cycle_1 (3S,3aS)-Furanone
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19475
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: -1227.13243552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0429 3.2646 3.8948 5.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5827 -120.0334 -101.8834 1.5923 -9.8153 -1.9624

JOB |

Energies

Energy Value Units
SCF Done: -1227.13243552 Eh
Zero-point correction 0.252577 Eh
Thermal correction to Energy 0.267804 Eh
Thermal correction to Enthalpy 0.268748 Eh
Thermal correction to Gibbs Free Energy 0.208949 Eh
Sum of electronic and zero-point Energies -1226.879859 Eh
Sum of electronic and thermal Energies -1226.864632 Eh
Sum of electronic and thermal Enthalpies -1226.863688 Eh
Sum of electronic and thermal Free Energies -1226.923487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0429 3.2646 3.8948 5.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5827 -120.0334 -101.8834 1.5924 -9.8153 -1.9624

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