GENERAL INFO

Title: /Water/TS_water ch3nhcho-f-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33455
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5FNO
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: -309.240198838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2364 -0.5499 -7.3732 7.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7315 -38.1126 -47.2913 8.9876 12.2223 -9.0466

JOB |

Energies

Energy Value Units
SCF Done: -309.240198838 Eh
Zero-point correction 0.071793 Eh
Thermal correction to Energy 0.078656 Eh
Thermal correction to Enthalpy 0.079600 Eh
Thermal correction to Gibbs Free Energy 0.039552 Eh
Sum of electronic and zero-point Energies -309.168406 Eh
Sum of electronic and thermal Energies -309.161543 Eh
Sum of electronic and thermal Enthalpies -309.160598 Eh
Sum of electronic and thermal Free Energies -309.200646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2364 -0.5499 -7.3732 7.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7315 -38.1126 -47.2913 8.9876 12.2223 -9.0466

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