GENERAL INFO

Title: /Water/TS_water ch3nch33-cf3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32374
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H12F3N
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: 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: -552.118921216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2373 1.2290 -2.1217 14.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9928 -54.9876 -55.5148 -0.3742 -2.1376 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -552.118921216 Eh
Zero-point correction 0.171754 Eh
Thermal correction to Energy 0.183577 Eh
Thermal correction to Enthalpy 0.184521 Eh
Thermal correction to Gibbs Free Energy 0.131570 Eh
Sum of electronic and zero-point Energies -551.947167 Eh
Sum of electronic and thermal Energies -551.935344 Eh
Sum of electronic and thermal Enthalpies -551.934400 Eh
Sum of electronic and thermal Free Energies -551.987351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2373 1.2290 -2.1217 14.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9928 -54.9876 -55.5148 -0.3742 -2.1376 -0.0260

Report data Creative Commons License
This HTML file Creative Commons License