GENERAL INFO

Title: /Reaction_Profile 4-syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479961
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C17H14ClF5O2S
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -2164.36725417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5714 2.4970 -2.4002 3.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9530 -163.0602 -151.7444 -1.5411 4.6262 0.3468

JOB |

Energies

Energy Value Units
SCF Done: -2164.36725417 Eh
Zero-point correction 0.288733 Eh
Thermal correction to Energy 0.310872 Eh
Thermal correction to Enthalpy 0.311816 Eh
Thermal correction to Gibbs Free Energy 0.235830 Eh
Sum of electronic and zero-point Energies -2164.078521 Eh
Sum of electronic and thermal Energies -2164.056383 Eh
Sum of electronic and thermal Enthalpies -2164.055438 Eh
Sum of electronic and thermal Free Energies -2164.131424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5714 2.4970 -2.4002 3.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9530 -163.0602 -151.7443 -1.5411 4.6262 0.3468

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