GENERAL INFO

Title: /Water/TS_water ch3ph2-f-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32328
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5FP
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: -482.441925683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2916 -1.3628 1.3623 2.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2248 -32.3360 -32.2739 8.4914 -6.8235 2.4485

JOB |

Energies

Energy Value Units
SCF Done: -482.441925683 Eh
Zero-point correction 0.052142 Eh
Thermal correction to Energy 0.058233 Eh
Thermal correction to Enthalpy 0.059178 Eh
Thermal correction to Gibbs Free Energy 0.023188 Eh
Sum of electronic and zero-point Energies -482.389783 Eh
Sum of electronic and thermal Energies -482.383692 Eh
Sum of electronic and thermal Enthalpies -482.382748 Eh
Sum of electronic and thermal Free Energies -482.418737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2916 -1.3628 1.3623 2.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2248 -32.3360 -32.2739 8.4914 -6.8235 2.4485

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