GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32728
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12FN
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: 0 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: -314.321682323

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7125 -0.3787 -0.2668 3.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0537 -39.8403 -38.9336 0.1753 2.2696 -1.1308

JOB |

Energies

Energy Value Units
SCF Done: -314.321682323
Zero-point correction 0.161072 Eh
Thermal correction to Energy 0.171164 Eh
Thermal correction to Enthalpy 0.172108 Eh
Thermal correction to Gibbs Free Energy 0.123601 Eh
Sum of electronic and zero-point Energies -314.160611 Eh
Sum of electronic and thermal Energies -314.150519 Eh
Sum of electronic and thermal Enthalpies -314.149575 Eh
Sum of electronic and thermal Free Energies -314.198081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7125 -0.3787 -0.2668 3.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0537 -39.8403 -38.9336 0.1753 2.2696 -1.1308

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