GENERAL INFO

Title: /Transition_Structures furfural
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328521
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H4O4
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -493.048178985 Eh

Spin

S^2

S**2 before annihilation = 0.0216

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0934 -3.5582 2.7982 4.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4339 -52.4958 -50.0949 -6.1334 -2.9095 2.4433

JOB |

Energies

Energy Value Units
SCF Done: -493.048178985 Eh
Zero-point correction 0.086383 Eh
Thermal correction to Energy 0.093805 Eh
Thermal correction to Enthalpy 0.094749 Eh
Thermal correction to Gibbs Free Energy 0.054156 Eh
Sum of electronic and zero-point Energies -492.961796 Eh
Sum of electronic and thermal Energies -492.954374 Eh
Sum of electronic and thermal Enthalpies -492.953430 Eh
Sum of electronic and thermal Free Energies -492.994023 Eh

Spin

S^2

S**2 before annihilation = 0.0216

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0934 -3.5582 2.7982 4.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4339 -52.4958 -50.0949 -6.1334 -2.9095 2.4433

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