GENERAL INFO

Title: /Transition_Structures furoic_acid_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328518
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H3O5
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -567.759906528 Eh

Spin

S^2

S**2 before annihilation = 0.0861

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6019 3.8408 1.7666 11.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8879 -59.8201 -62.5818 -2.6741 -4.2188 0.4465

JOB |

Energies

Energy Value Units
SCF Done: -567.759906528 Eh
Zero-point correction 0.079281 Eh
Thermal correction to Energy 0.087250 Eh
Thermal correction to Enthalpy 0.088194 Eh
Thermal correction to Gibbs Free Energy 0.045844 Eh
Sum of electronic and zero-point Energies -567.680625 Eh
Sum of electronic and thermal Energies -567.672657 Eh
Sum of electronic and thermal Enthalpies -567.671713 Eh
Sum of electronic and thermal Free Energies -567.714062 Eh

Spin

S^2

S**2 before annihilation = 0.0861

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6019 3.8408 1.7666 11.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8879 -59.8201 -62.5818 -2.6741 -4.2188 0.4465

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