GENERAL INFO

Title: /Reactant_Structures 5-iodo-2-furaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328503
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H3IO2
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: -639.978896366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3658 0.5779 -0.0019 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9884 -59.3169 -67.3571 1.8958 0.0096 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -639.978896366 Eh
Zero-point correction 0.070234 Eh
Thermal correction to Energy 0.077276 Eh
Thermal correction to Enthalpy 0.078220 Eh
Thermal correction to Gibbs Free Energy 0.036548 Eh
Sum of electronic and zero-point Energies -639.908663 Eh
Sum of electronic and thermal Energies -639.901621 Eh
Sum of electronic and thermal Enthalpies -639.900677 Eh
Sum of electronic and thermal Free Energies -639.942348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3658 0.5779 -0.0019 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9884 -59.3169 -67.3571 1.8958 0.0096 -0.0000

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