GENERAL INFO

Title: /Reactant_Structures 5-bromo-2-furaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328506
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H3BrO2
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: -2916.24413128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8860 0.7840 0.0010 2.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7968 -50.7706 -58.4961 2.7959 -0.0044 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2916.24413128 Eh
Zero-point correction 0.070682 Eh
Thermal correction to Energy 0.077546 Eh
Thermal correction to Enthalpy 0.078490 Eh
Thermal correction to Gibbs Free Energy 0.037874 Eh
Sum of electronic and zero-point Energies -2916.173449 Eh
Sum of electronic and thermal Energies -2916.166585 Eh
Sum of electronic and thermal Enthalpies -2916.165641 Eh
Sum of electronic and thermal Free Energies -2916.206258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8860 0.7840 0.0010 2.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7968 -50.7706 -58.4961 2.7959 -0.0044 0.0007

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