GENERAL INFO

Title: ch3nh3-f-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35085
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6FN
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: -196.344264337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5538 0.9394 -1.6243 10.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4491 -17.6705 -18.0425 -0.5268 -1.1395 -0.0430

JOB |

Energies

Energy Value Units
SCF Done: -196.344264337 Eh
Zero-point correction 0.076156 Eh
Thermal correction to Energy 0.081451 Eh
Thermal correction to Enthalpy 0.082395 Eh
Thermal correction to Gibbs Free Energy 0.049284 Eh
Sum of electronic and zero-point Energies -196.268108 Eh
Sum of electronic and thermal Energies -196.262813 Eh
Sum of electronic and thermal Enthalpies -196.261869 Eh
Sum of electronic and thermal Free Energies -196.294980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5538 0.9394 -1.6243 10.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4491 -17.6705 -18.0424 -0.5268 -1.1395 -0.0430

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