GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32884
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3FI
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: -151.332770985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2436 0.0363 -0.0029 19.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6475 -35.9807 -35.9809 0.1338 -0.0089 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -151.332770985 Eh
Zero-point correction 0.037219 Eh
Thermal correction to Energy 0.042653 Eh
Thermal correction to Enthalpy 0.043597 Eh
Thermal correction to Gibbs Free Energy 0.006239 Eh
Sum of electronic and zero-point Energies -151.295552 Eh
Sum of electronic and thermal Energies -151.290118 Eh
Sum of electronic and thermal Enthalpies -151.289174 Eh
Sum of electronic and thermal Free Energies -151.326532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2436 0.0363 -0.0029 19.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6475 -35.9807 -35.9809 0.1338 -0.0089 0.0005

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