GENERAL INFO

Title: /Water/TS_water ch3cf3-seh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32298
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3Se
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

Full point group
Full point group C1 NOp 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: -2779.88183786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2915 0.7753 -0.0117 2.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8124 -51.1141 -56.0935 2.4532 -0.0013 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -2779.88183786 Eh
Zero-point correction 0.053198 Eh
Thermal correction to Energy 0.062173 Eh
Thermal correction to Enthalpy 0.063117 Eh
Thermal correction to Gibbs Free Energy 0.016024 Eh
Sum of electronic and zero-point Energies -2779.828640 Eh
Sum of electronic and thermal Energies -2779.819665 Eh
Sum of electronic and thermal Enthalpies -2779.818720 Eh
Sum of electronic and thermal Free Energies -2779.865814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2915 0.7753 -0.0117 2.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8124 -51.1141 -56.0935 2.4532 -0.0013 0.0031

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