GENERAL INFO

Title: /Reaction_Profile 4_3-syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479959
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C17H14ClF5O2S
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
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: -2164.36729195 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4282 -3.1561 -1.9998 3.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4916 -158.8874 -146.1830 -7.5957 -3.3416 3.9666

JOB |

Energies

Energy Value Units
SCF Done: -2164.36729195 Eh
Zero-point correction 0.289062 Eh
Thermal correction to Energy 0.311167 Eh
Thermal correction to Enthalpy 0.312111 Eh
Thermal correction to Gibbs Free Energy 0.236212 Eh
Sum of electronic and zero-point Energies -2164.078230 Eh
Sum of electronic and thermal Energies -2164.056125 Eh
Sum of electronic and thermal Enthalpies -2164.055181 Eh
Sum of electronic and thermal Free Energies -2164.131080 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4282 -3.1560 -1.9998 3.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4915 -158.8873 -146.1829 -7.5957 -3.3416 3.9666

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