GENERAL INFO

Title: /Water/TS_water ch3nch33-f-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32373
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12FN
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: -314.296532899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9126 0.8905 -1.5325 10.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5315 -36.8100 -37.1674 -0.4677 -1.1128 -0.0367

JOB |

Energies

Energy Value Units
SCF Done: -314.296532899 Eh
Zero-point correction 0.161482 Eh
Thermal correction to Energy 0.170011 Eh
Thermal correction to Enthalpy 0.170955 Eh
Thermal correction to Gibbs Free Energy 0.129244 Eh
Sum of electronic and zero-point Energies -314.135051 Eh
Sum of electronic and thermal Energies -314.126522 Eh
Sum of electronic and thermal Enthalpies -314.125578 Eh
Sum of electronic and thermal Free Energies -314.167289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9126 0.8905 -1.5325 10.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5315 -36.8100 -37.1674 -0.4677 -1.1128 -0.0367

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