GENERAL INFO

Title: /Reactant_Structures 5-chloro-2-furaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328505
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H3ClO2
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: -802.402030102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9085 0.4892 -0.0011 2.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7736 -46.1985 -52.3765 5.5266 0.0049 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -802.402030102 Eh
Zero-point correction 0.071239 Eh
Thermal correction to Energy 0.077888 Eh
Thermal correction to Enthalpy 0.078832 Eh
Thermal correction to Gibbs Free Energy 0.039501 Eh
Sum of electronic and zero-point Energies -802.330791 Eh
Sum of electronic and thermal Energies -802.324142 Eh
Sum of electronic and thermal Enthalpies -802.323198 Eh
Sum of electronic and thermal Free Energies -802.362529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9085 0.4892 -0.0011 2.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7736 -46.1985 -52.3765 5.5266 0.0049 -0.0002

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