GENERAL INFO

Title: /Reaction_Profile 2_3-syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479954
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H12ClF5O2S
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: -1972.63096190 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0459 3.0514 -1.6023 4.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2795 -120.3219 -128.6769 -6.3322 8.2512 -3.4800

JOB |

Energies

Energy Value Units
SCF Done: -1972.63096190 Eh
Zero-point correction 0.236063 Eh
Thermal correction to Energy 0.255296 Eh
Thermal correction to Enthalpy 0.256240 Eh
Thermal correction to Gibbs Free Energy 0.187615 Eh
Sum of electronic and zero-point Energies -1972.394899 Eh
Sum of electronic and thermal Energies -1972.375666 Eh
Sum of electronic and thermal Enthalpies -1972.374722 Eh
Sum of electronic and thermal Free Energies -1972.443347 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0458 3.0514 -1.6023 4.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2795 -120.3220 -128.6769 -6.3321 8.2512 -3.4800

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