GENERAL INFO

Title: /Catalytic_cycle_4 (3R,3aS)-Furanone
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19358
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: -806.952499681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2501 3.4404 -1.6105 3.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4038 -111.4898 -112.5610 5.7147 -3.2757 6.6141

JOB |

Energies

Energy Value Units
SCF Done: -806.952499681 Eh
Zero-point correction 0.290075 Eh
Thermal correction to Energy 0.305741 Eh
Thermal correction to Enthalpy 0.306685 Eh
Thermal correction to Gibbs Free Energy 0.246708 Eh
Sum of electronic and zero-point Energies -806.662425 Eh
Sum of electronic and thermal Energies -806.646759 Eh
Sum of electronic and thermal Enthalpies -806.645814 Eh
Sum of electronic and thermal Free Energies -806.705792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2501 3.4404 -1.6105 3.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4038 -111.4898 -112.5610 5.7147 -3.2757 6.6141

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