GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cf3 ch3cf3_nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32952
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5F3N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -433.722085046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6977 -0.1790 -0.0090 14.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6396 -38.2207 -43.3553 0.5522 -0.2596 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -433.722085046 Eh
Zero-point correction 0.071502 Eh
Thermal correction to Energy 0.080102 Eh
Thermal correction to Enthalpy 0.081046 Eh
Thermal correction to Gibbs Free Energy 0.036504 Eh
Sum of electronic and zero-point Energies -433.650583 Eh
Sum of electronic and thermal Energies -433.641983 Eh
Sum of electronic and thermal Enthalpies -433.641039 Eh
Sum of electronic and thermal Free Energies -433.685581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6977 -0.1790 -0.0090 14.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6396 -38.2207 -43.3553 0.5522 -0.2596 0.0520

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