GENERAL INFO

Title: /Reaction_Profile 2-anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479955
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H12ClF5O2S
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: -1972.62980108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8917 -2.0974 1.3371 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9882 -128.6651 -124.4091 -4.4807 5.8535 13.3716

JOB |

Energies

Energy Value Units
SCF Done: -1972.62980108 Eh
Zero-point correction 0.235599 Eh
Thermal correction to Energy 0.254912 Eh
Thermal correction to Enthalpy 0.255856 Eh
Thermal correction to Gibbs Free Energy 0.186853 Eh
Sum of electronic and zero-point Energies -1972.394202 Eh
Sum of electronic and thermal Energies -1972.374889 Eh
Sum of electronic and thermal Enthalpies -1972.373945 Eh
Sum of electronic and thermal Free Energies -1972.442948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8917 -2.0974 1.3371 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9882 -128.6651 -124.4091 -4.4808 5.8535 13.3716

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