GENERAL INFO

Title: TS8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322428
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C16H18F7S
Calculation type: Geometry optimization TS
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1717.36793464 Eh

Spin

S^2

S**2 before annihilation = 0.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1899 -0.8611 -0.3497 2.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4263 -153.2427 -142.3119 24.0397 8.1548 -4.4851

JOB |

Energies

Energy Value Units
SCF Done: -1717.36793464 Eh
Zero-point correction 0.316559 Eh
Thermal correction to Energy 0.338786 Eh
Thermal correction to Enthalpy 0.339730 Eh
Thermal correction to Gibbs Free Energy 0.257726 Eh
Sum of electronic and zero-point Energies -1717.051376 Eh
Sum of electronic and thermal Energies -1717.029149 Eh
Sum of electronic and thermal Enthalpies -1717.028205 Eh
Sum of electronic and thermal Free Energies -1717.110209 Eh

Spin

S^2

S**2 before annihilation = 0.7686

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1899 -0.8611 -0.3497 2.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4263 -153.2426 -142.3119 24.0397 8.1549 -4.4851

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