GENERAL INFO

Title: m_CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319737
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: -1046.93420410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6525 1.6740 4.5939 5.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1675 -114.0560 -112.9441 -0.0986 14.5022 -1.8349

JOB |

Energies

Energy Value Units
SCF Done: -1046.93420410 Eh
Zero-point correction 0.284296 Eh
Thermal correction to Energy 0.303077 Eh
Thermal correction to Enthalpy 0.304021 Eh
Thermal correction to Gibbs Free Energy 0.234668 Eh
Sum of electronic and zero-point Energies -1046.649908 Eh
Sum of electronic and thermal Energies -1046.631127 Eh
Sum of electronic and thermal Enthalpies -1046.630183 Eh
Sum of electronic and thermal Free Energies -1046.699536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6525 1.6740 4.5939 5.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1675 -114.0560 -112.9441 -0.0986 14.5022 -1.8349

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