GENERAL INFO

Title: /Reactant_Structures furoic_acid_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328497
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H4O3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -418.136533149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7886 2.6970 0.0002 3.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9851 -46.1034 -46.2587 -6.2553 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -418.136533149 Eh
Zero-point correction 0.086676 Eh
Thermal correction to Energy 0.092980 Eh
Thermal correction to Enthalpy 0.093924 Eh
Thermal correction to Gibbs Free Energy 0.055755 Eh
Sum of electronic and zero-point Energies -418.049858 Eh
Sum of electronic and thermal Energies -418.043553 Eh
Sum of electronic and thermal Enthalpies -418.042609 Eh
Sum of electronic and thermal Free Energies -418.080779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7886 2.6970 0.0002 3.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9851 -46.1034 -46.2587 -6.2553 0.0004 -0.0002

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