GENERAL INFO

Title: /Transition_Structures furfuryl_alcohol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328348
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H6O4
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: -494.256307384 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9465 -3.6619 1.6647 4.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9310 -54.7887 -49.6753 -4.8395 -2.8789 2.2190

JOB |

Energies

Energy Value Units
SCF Done: -494.256307384 Eh
Zero-point correction 0.109988 Eh
Thermal correction to Energy 0.118196 Eh
Thermal correction to Enthalpy 0.119140 Eh
Thermal correction to Gibbs Free Energy 0.076666 Eh
Sum of electronic and zero-point Energies -494.146319 Eh
Sum of electronic and thermal Energies -494.138111 Eh
Sum of electronic and thermal Enthalpies -494.137167 Eh
Sum of electronic and thermal Free Energies -494.179642 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9465 -3.6619 1.6647 4.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9310 -54.7887 -49.6753 -4.8395 -2.8789 2.2190

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