GENERAL INFO

Title: /Catalytic_cycle_4 (3S,3aR)-Furanone
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19357
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C17H16O2
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

Full point group
Full point group C1 NOp 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: -806.952499686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2514 3.4406 -1.6103 3.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4006 -111.4904 -112.5618 -5.7124 3.2737 6.6121

JOB |

Energies

Energy Value Units
SCF Done: -806.952499686 Eh
Zero-point correction 0.290075 Eh
Thermal correction to Energy 0.305740 Eh
Thermal correction to Enthalpy 0.306684 Eh
Thermal correction to Gibbs Free Energy 0.246711 Eh
Sum of electronic and zero-point Energies -806.662425 Eh
Sum of electronic and thermal Energies -806.646760 Eh
Sum of electronic and thermal Enthalpies -806.645815 Eh
Sum of electronic and thermal Free Energies -806.705789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2514 3.4406 -1.6103 3.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4006 -111.4904 -112.5618 -5.7124 3.2737 6.6121

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