GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32725
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5FN
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: -195.836121305

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1076 6.0330 2.4328 11.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6730 -34.8999 -24.3440 18.7686 9.3869 -2.3981

JOB |

Energies

Energy Value Units
SCF Done: -195.836121305
Zero-point correction 0.059418 Eh
Thermal correction to Energy 0.066807 Eh
Thermal correction to Enthalpy 0.067751 Eh
Thermal correction to Gibbs Free Energy 0.026607 Eh
Sum of electronic and zero-point Energies -195.776703 Eh
Sum of electronic and thermal Energies -195.769314 Eh
Sum of electronic and thermal Enthalpies -195.768370 Eh
Sum of electronic and thermal Free Energies -195.809515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1076 6.0330 2.4328 11.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6730 -34.8999 -24.3440 18.7686 9.3869 -2.3981

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