GENERAL INFO

Title: /Water/adducts_water/add_ch3i ch3i-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32677
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F3I
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: -389.151085872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3231 0.0172 0.9622 14.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1052 -55.5342 -55.4908 0.0297 3.6362 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -389.151085872 Eh
Zero-point correction 0.045842 Eh
Thermal correction to Energy 0.055130 Eh
Thermal correction to Enthalpy 0.056074 Eh
Thermal correction to Gibbs Free Energy 0.004707 Eh
Sum of electronic and zero-point Energies -389.105243 Eh
Sum of electronic and thermal Energies -389.095956 Eh
Sum of electronic and thermal Enthalpies -389.095012 Eh
Sum of electronic and thermal Free Energies -389.146379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3231 0.0172 0.9623 14.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1052 -55.5342 -55.4908 0.0297 3.6362 -0.0060

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