GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-f-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33328
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -309.225873831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5320 -0.3497 -6.2039 6.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5079 -37.6188 -45.5034 8.9829 11.3915 -7.8558

JOB |

Energies

Energy Value Units
SCF Done: -309.225873831 Eh
Zero-point correction 0.071719 Eh
Thermal correction to Energy 0.078499 Eh
Thermal correction to Enthalpy 0.079443 Eh
Thermal correction to Gibbs Free Energy 0.040074 Eh
Sum of electronic and zero-point Energies -309.154155 Eh
Sum of electronic and thermal Energies -309.147375 Eh
Sum of electronic and thermal Enthalpies -309.146431 Eh
Sum of electronic and thermal Free Energies -309.185800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5320 -0.3497 -6.2039 6.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5079 -37.6188 -45.5034 8.9829 11.3915 -7.8558

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