GENERAL INFO

Title: p_CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319729
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C14H16F3NO2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 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: -1046.93379985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4182 -3.9310 -5.7175 7.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5575 -114.3710 -113.8541 4.1978 -6.2138 -2.8610

JOB |

Energies

Energy Value Units
SCF Done: -1046.93379985 Eh
Zero-point correction 0.284311 Eh
Thermal correction to Energy 0.303074 Eh
Thermal correction to Enthalpy 0.304018 Eh
Thermal correction to Gibbs Free Energy 0.234822 Eh
Sum of electronic and zero-point Energies -1046.649488 Eh
Sum of electronic and thermal Energies -1046.630726 Eh
Sum of electronic and thermal Enthalpies -1046.629782 Eh
Sum of electronic and thermal Free Energies -1046.698978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4182 -3.9310 -5.7175 7.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5575 -114.3710 -113.8541 4.1978 -6.2138 -2.8610

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