GENERAL INFO

Title: /Reaction_Profile 2_3-anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479953
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: -1972.62843196 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9482 0.8897 1.7362 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2521 -127.7179 -126.7051 -12.9311 -3.7104 8.9907

JOB |

Energies

Energy Value Units
SCF Done: -1972.62843196 Eh
Zero-point correction 0.235448 Eh
Thermal correction to Energy 0.254891 Eh
Thermal correction to Enthalpy 0.255835 Eh
Thermal correction to Gibbs Free Energy 0.186198 Eh
Sum of electronic and zero-point Energies -1972.392984 Eh
Sum of electronic and thermal Energies -1972.373541 Eh
Sum of electronic and thermal Enthalpies -1972.372597 Eh
Sum of electronic and thermal Free Energies -1972.442234 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9482 0.8897 1.7362 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2521 -127.7179 -126.7051 -12.9311 -3.7104 8.9907

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