GENERAL INFO

Title: /Reactant_Structures furfural
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328510
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H4O2
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: -342.960278715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5233 -2.1386 -0.0019 4.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6416 -40.1457 -41.1129 5.3157 0.0060 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -342.960278715 Eh
Zero-point correction 0.080829 Eh
Thermal correction to Energy 0.086333 Eh
Thermal correction to Enthalpy 0.087278 Eh
Thermal correction to Gibbs Free Energy 0.051396 Eh
Sum of electronic and zero-point Energies -342.879450 Eh
Sum of electronic and thermal Energies -342.873945 Eh
Sum of electronic and thermal Enthalpies -342.873001 Eh
Sum of electronic and thermal Free Energies -342.908883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5233 -2.1386 -0.0019 4.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6416 -40.1457 -41.1129 5.3157 0.0060 -0.0035

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