GENERAL INFO

Title: /Rotational_Barrier 18-anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479980
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H11ClF8OS
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: -2196.38826266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5987 1.4517 -0.8069 1.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8432 -160.1588 -135.7035 1.4393 0.4146 -3.5689

JOB |

Energies

Energy Value Units
SCF Done: -2196.38826266 Eh
Zero-point correction 0.231341 Eh
Thermal correction to Energy 0.252046 Eh
Thermal correction to Enthalpy 0.252990 Eh
Thermal correction to Gibbs Free Energy 0.179565 Eh
Sum of electronic and zero-point Energies -2196.156921 Eh
Sum of electronic and thermal Energies -2196.136217 Eh
Sum of electronic and thermal Enthalpies -2196.135273 Eh
Sum of electronic and thermal Free Energies -2196.208697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5987 1.4517 -0.8070 1.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8433 -160.1589 -135.7035 1.4393 0.4146 -3.5689

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