GENERAL INFO

Title: /Transition_Structures furoic_acid_deprotonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328346
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: -567.759641246 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6353 3.7234 1.6921 11.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1240 -59.8376 -62.3433 -2.5927 -4.1444 0.6338

JOB |

Energies

Energy Value Units
SCF Done: -567.759641246 Eh
Zero-point correction 0.079418 Eh
Thermal correction to Energy 0.087433 Eh
Thermal correction to Enthalpy 0.088377 Eh
Thermal correction to Gibbs Free Energy 0.045865 Eh
Sum of electronic and zero-point Energies -567.680224 Eh
Sum of electronic and thermal Energies -567.672208 Eh
Sum of electronic and thermal Enthalpies -567.671264 Eh
Sum of electronic and thermal Free Energies -567.713777 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6353 3.7234 1.6921 11.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1240 -59.8376 -62.3433 -2.5927 -4.1444 0.6338

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