GENERAL INFO

Title: /1-(4-triphluoromethanephenyl)ethanol 1-(4-triphluoromethanephenyl)ethanol_-1_1_C-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432558
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C9H8F3O
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

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: -722.175440798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.5470 8.5195 -8.8647 38.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.4698 -88.9440 -100.8575 -65.2279 58.0308 16.7452

JOB |

Energies

Energy Value Units
SCF Done: -722.175440798 Eh
Zero-point correction 0.146428 Eh
Thermal correction to Energy 0.159250 Eh
Thermal correction to Enthalpy 0.160194 Eh
Thermal correction to Gibbs Free Energy 0.105420 Eh
Sum of electronic and zero-point Energies -722.029013 Eh
Sum of electronic and thermal Energies -722.016191 Eh
Sum of electronic and thermal Enthalpies -722.015246 Eh
Sum of electronic and thermal Free Energies -722.070020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.5470 8.5195 -8.8647 38.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.4697 -88.9440 -100.8575 -65.2279 58.0308 16.7452

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