GENERAL INFO

Title: /Rotational_Barrier 31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479982
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H9ClF8OS
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: -2195.16357626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1654 -0.2967 0.8027 1.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9013 -164.5131 -150.6851 0.2439 -8.0253 -4.5324

JOB |

Energies

Energy Value Units
SCF Done: -2195.16357626 Eh
Zero-point correction 0.206334 Eh
Thermal correction to Energy 0.226826 Eh
Thermal correction to Enthalpy 0.227770 Eh
Thermal correction to Gibbs Free Energy 0.152774 Eh
Sum of electronic and zero-point Energies -2194.957242 Eh
Sum of electronic and thermal Energies -2194.936750 Eh
Sum of electronic and thermal Enthalpies -2194.935806 Eh
Sum of electronic and thermal Free Energies -2195.010802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1654 -0.2967 0.8027 1.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9013 -164.5132 -150.6851 0.2439 -8.0253 -4.5324

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