GENERAL INFO

Title: /Catalytic_cycle_2 (3S,3aR)-Furanone
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19442
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C16H14O2
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: -767.682290002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5016 -3.5668 -0.8510 3.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5900 -111.5436 -100.3455 1.2882 -0.1183 -0.3226

JOB |

Energies

Energy Value Units
SCF Done: -767.682290002 Eh
Zero-point correction 0.261810 Eh
Thermal correction to Energy 0.275912 Eh
Thermal correction to Enthalpy 0.276856 Eh
Thermal correction to Gibbs Free Energy 0.219452 Eh
Sum of electronic and zero-point Energies -767.420480 Eh
Sum of electronic and thermal Energies -767.406378 Eh
Sum of electronic and thermal Enthalpies -767.405434 Eh
Sum of electronic and thermal Free Energies -767.462838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5016 -3.5668 -0.8510 3.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5900 -111.5436 -100.3455 1.2882 -0.1183 -0.3226

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