GENERAL INFO

Title: /Transition_Structures 5-chloro-2-furaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328525
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H3ClO4
Calculation type: Geometry optimization TS
Method(s): UM062X
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: -952.489339773 Eh

Spin

S^2

S**2 before annihilation = 0.0372

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4053 -0.5615 -3.5136 4.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2434 -57.5833 -63.4750 4.0645 0.6959 -6.2609

JOB |

Energies

Energy Value Units
SCF Done: -952.489339773 Eh
Zero-point correction 0.076536 Eh
Thermal correction to Energy 0.085112 Eh
Thermal correction to Enthalpy 0.086057 Eh
Thermal correction to Gibbs Free Energy 0.042358 Eh
Sum of electronic and zero-point Energies -952.412804 Eh
Sum of electronic and thermal Energies -952.404227 Eh
Sum of electronic and thermal Enthalpies -952.403283 Eh
Sum of electronic and thermal Free Energies -952.446982 Eh

Spin

S^2

S**2 before annihilation = 0.0372

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4053 -0.5615 -3.5136 4.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2434 -57.5833 -63.4750 4.0645 0.6959 -6.2609

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