GENERAL INFO

Title: /Rotational_Barrier 18-anti_rotTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479981
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H11ClF8OS
Calculation type: Geometry optimization TS
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: -2196.37940774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9700 1.0630 0.4114 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9570 -160.2363 -153.0142 4.1528 -8.2658 -2.8636

JOB |

Energies

Energy Value Units
SCF Done: -2196.37940774 Eh
Zero-point correction 0.231015 Eh
Thermal correction to Energy 0.251038 Eh
Thermal correction to Enthalpy 0.251983 Eh
Thermal correction to Gibbs Free Energy 0.180444 Eh
Sum of electronic and zero-point Energies -2196.148393 Eh
Sum of electronic and thermal Energies -2196.128369 Eh
Sum of electronic and thermal Enthalpies -2196.127425 Eh
Sum of electronic and thermal Free Energies -2196.198964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9700 1.0630 0.4114 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9570 -160.2362 -153.0142 4.1528 -8.2658 -2.8636

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