GENERAL INFO

Title: /Radical_addition_comparison INT4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315028
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C8H8F5O2S2
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: -1754.20140093 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0073 4.3041 -4.2034 8.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7310 -109.1221 -113.1988 3.3660 -6.1174 3.8789

JOB |

Energies

Energy Value Units
SCF Done: -1754.20140093 Eh
Zero-point correction 0.164112 Eh
Thermal correction to Energy 0.179805 Eh
Thermal correction to Enthalpy 0.180749 Eh
Thermal correction to Gibbs Free Energy 0.117770 Eh
Sum of electronic and zero-point Energies -1754.037289 Eh
Sum of electronic and thermal Energies -1754.021596 Eh
Sum of electronic and thermal Enthalpies -1754.020651 Eh
Sum of electronic and thermal Free Energies -1754.083631 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0073 4.3041 -4.2034 8.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7310 -109.1221 -113.1988 3.3660 -6.1174 3.8789

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