GENERAL INFO

Title: /Transition_Structures 5-chloro-2-furaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328354
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: -952.489299848 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4301 -0.5617 -3.4948 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3414 -57.5788 -63.4137 4.0349 0.6601 -6.2269

JOB |

Energies

Energy Value Units
SCF Done: -952.489299848 Eh
Zero-point correction 0.076709 Eh
Thermal correction to Energy 0.085280 Eh
Thermal correction to Enthalpy 0.086224 Eh
Thermal correction to Gibbs Free Energy 0.042531 Eh
Sum of electronic and zero-point Energies -952.412591 Eh
Sum of electronic and thermal Energies -952.404020 Eh
Sum of electronic and thermal Enthalpies -952.403076 Eh
Sum of electronic and thermal Free Energies -952.446769 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4301 -0.5617 -3.4948 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3414 -57.5788 -63.4137 4.0349 0.6601 -6.2269

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