GENERAL INFO

Title: /Reactant_Structures furoic_acid_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328498
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H3O3
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -417.661659295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4824 0.6178 0.0000 10.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6146 -52.7604 -47.5404 -0.8397 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -417.661659295 Eh
Zero-point correction 0.073680 Eh
Thermal correction to Energy 0.079766 Eh
Thermal correction to Enthalpy 0.080710 Eh
Thermal correction to Gibbs Free Energy 0.042782 Eh
Sum of electronic and zero-point Energies -417.587979 Eh
Sum of electronic and thermal Energies -417.581894 Eh
Sum of electronic and thermal Enthalpies -417.580950 Eh
Sum of electronic and thermal Free Energies -417.618877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4824 0.6178 0.0000 10.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6146 -52.7604 -47.5404 -0.8397 0.0004 -0.0001

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