GENERAL INFO

Title: /Water/adducts_water/add_ch3nh2 ch3nh2-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32569
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -433.728886491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1348 -24.6979 -18.8075 35.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7730 -164.8988 -115.8516 87.4764 61.6150 -96.6175

JOB |

Energies

Energy Value Units
SCF Done: -433.728886491 Eh
Zero-point correction 0.073758 Eh
Thermal correction to Energy 0.083103 Eh
Thermal correction to Enthalpy 0.084047 Eh
Thermal correction to Gibbs Free Energy 0.035799 Eh
Sum of electronic and zero-point Energies -433.655128 Eh
Sum of electronic and thermal Energies -433.645783 Eh
Sum of electronic and thermal Enthalpies -433.644839 Eh
Sum of electronic and thermal Free Energies -433.693087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1348 -24.6979 -18.8075 35.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7730 -164.8988 -115.8516 87.4764 61.6150 -96.6175

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