GENERAL INFO

Title: /Comparison IM_4_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313007
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C12H12F5O2S
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

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: -1512.34510746 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3319 1.8257 2.5175 3.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3837 -116.1696 -122.4956 4.4167 2.4057 5.1182

JOB |

Energies

Energy Value Units
SCF Done: -1512.34510746 Eh
Zero-point correction 0.230027 Eh
Thermal correction to Energy 0.248293 Eh
Thermal correction to Enthalpy 0.249237 Eh
Thermal correction to Gibbs Free Energy 0.180389 Eh
Sum of electronic and zero-point Energies -1512.115080 Eh
Sum of electronic and thermal Energies -1512.096815 Eh
Sum of electronic and thermal Enthalpies -1512.095870 Eh
Sum of electronic and thermal Free Energies -1512.164719 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3319 1.8257 2.5175 3.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3837 -116.1696 -122.4956 4.4167 2.4057 5.1182

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