GENERAL INFO

Title: /Radical_addition_comparison INT3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315029
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C11H12F5O2S2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -1870.83767693 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1706 -3.0827 -3.6289 4.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6390 -129.3001 -126.1469 -25.5761 -6.3882 -6.1157

JOB |

Energies

Energy Value Units
SCF Done: -1870.83767693 Eh
Zero-point correction 0.229434 Eh
Thermal correction to Energy 0.247563 Eh
Thermal correction to Enthalpy 0.248507 Eh
Thermal correction to Gibbs Free Energy 0.179979 Eh
Sum of electronic and zero-point Energies -1870.608243 Eh
Sum of electronic and thermal Energies -1870.590114 Eh
Sum of electronic and thermal Enthalpies -1870.589170 Eh
Sum of electronic and thermal Free Energies -1870.657698 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1706 -3.0827 -3.6289 4.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6390 -129.3001 -126.1469 -25.5761 -6.3882 -6.1157

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