GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn-cf3_6311+Gd-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32978
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F3N
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -470.634130260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9529 0.1579 -0.1467 3.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8781 -44.8607 -44.8271 2.9248 -2.6544 0.1587

JOB |

Energies

Energy Value Units
SCF Done: -470.634130260 Eh
Zero-point correction 0.054719 Eh
Thermal correction to Energy 0.064246 Eh
Thermal correction to Enthalpy 0.065190 Eh
Thermal correction to Gibbs Free Energy 0.014962 Eh
Sum of electronic and zero-point Energies -470.579411 Eh
Sum of electronic and thermal Energies -470.569884 Eh
Sum of electronic and thermal Enthalpies -470.568940 Eh
Sum of electronic and thermal Free Energies -470.619168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9529 0.1579 -0.1467 3.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8781 -44.8607 -44.8271 2.9248 -2.6544 0.1587

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