GENERAL INFO

Title: /Water/TS_water ch3f-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32266
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4FO
Calculation type: Geometry optimization TS
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: -215.736416131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7246 -2.3164 -0.0001 2.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8850 -19.2293 -21.4340 5.7237 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -215.736416131 Eh
Zero-point correction 0.049174 Eh
Thermal correction to Energy 0.054010 Eh
Thermal correction to Enthalpy 0.054955 Eh
Thermal correction to Gibbs Free Energy 0.022967 Eh
Sum of electronic and zero-point Energies -215.687242 Eh
Sum of electronic and thermal Energies -215.682406 Eh
Sum of electronic and thermal Enthalpies -215.681462 Eh
Sum of electronic and thermal Free Energies -215.713449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7246 -2.3164 -0.0001 2.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8850 -19.2293 -21.4340 5.7237 0.0001 0.0000

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