GENERAL INFO

Title: /Rotational_Barrier 31_rotTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479983
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: -2195.16362038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1810 -0.2182 0.6181 1.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1735 -165.0435 -151.0141 -0.9538 -7.5440 -3.3739

JOB |

Energies

Energy Value Units
SCF Done: -2195.16362038 Eh
Zero-point correction 0.206312 Eh
Thermal correction to Energy 0.225876 Eh
Thermal correction to Enthalpy 0.226820 Eh
Thermal correction to Gibbs Free Energy 0.156573 Eh
Sum of electronic and zero-point Energies -2194.957308 Eh
Sum of electronic and thermal Energies -2194.937744 Eh
Sum of electronic and thermal Enthalpies -2194.936800 Eh
Sum of electronic and thermal Free Energies -2195.007047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1810 -0.2182 0.6181 1.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1735 -165.0434 -151.0141 -0.9538 -7.5440 -3.3739

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