GENERAL INFO

Title: /Reaction_Profile 4_3-anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479958
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: -2164.36256588 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8720 -0.7460 1.4207 2.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2766 -147.1165 -156.8182 -13.1569 -3.5354 9.3200

JOB |

Energies

Energy Value Units
SCF Done: -2164.36256588 Eh
Zero-point correction 0.288162 Eh
Thermal correction to Energy 0.310603 Eh
Thermal correction to Enthalpy 0.311547 Eh
Thermal correction to Gibbs Free Energy 0.232928 Eh
Sum of electronic and zero-point Energies -2164.074404 Eh
Sum of electronic and thermal Energies -2164.051963 Eh
Sum of electronic and thermal Enthalpies -2164.051019 Eh
Sum of electronic and thermal Free Energies -2164.129638 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8720 -0.7460 1.4207 2.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2766 -147.1165 -156.8181 -13.1569 -3.5354 9.3199

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