GENERAL INFO

Title: /1-(4-triphluoromethanephenyl)ethanol 1-(4-triphluoromethanephenyl)ethanol_0_2_O_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432556
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C9H8F3O
Calculation type: Geometry optimization Minimum
Method(s): UTPSSTPSS
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 SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -722.043923901 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7529

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8760 2.7925 0.4824 4.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4326 -78.4549 -71.9660 -16.8459 4.0118 1.5242

JOB |

Energies

Energy Value Units
SCF Done: -722.043923901 Eh
Zero-point correction 0.149043 Eh
Thermal correction to Energy 0.161079 Eh
Thermal correction to Enthalpy 0.162024 Eh
Thermal correction to Gibbs Free Energy 0.108161 Eh
Sum of electronic and zero-point Energies -721.894881 Eh
Sum of electronic and thermal Energies -721.882844 Eh
Sum of electronic and thermal Enthalpies -721.881900 Eh
Sum of electronic and thermal Free Energies -721.935763 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8760 2.7925 0.4824 4.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4325 -78.4549 -71.9660 -16.8459 4.0118 1.5242

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