GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32756
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3F
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: -139.789851181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -2.6334 2.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8507 -11.8501 -12.6977 0.0000 -0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -139.789851181 Eh
Zero-point correction 0.039088 Eh
Thermal correction to Energy 0.042015 Eh
Thermal correction to Enthalpy 0.042959 Eh
Thermal correction to Gibbs Free Energy 0.016591 Eh
Sum of electronic and zero-point Energies -139.750763 Eh
Sum of electronic and thermal Energies -139.747836 Eh
Sum of electronic and thermal Enthalpies -139.746892 Eh
Sum of electronic and thermal Free Energies -139.773261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -2.6334 2.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8507 -11.8501 -12.6977 0.0000 -0.0000 -0.0003

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