GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-f-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33318
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4FO2
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: -290.878559793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0398 -1.4344 1.8358 2.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3047 -28.8209 -25.7234 7.0931 -3.8305 -1.8855

JOB |

Energies

Energy Value Units
SCF Done: -290.878559793 Eh
Zero-point correction 0.053024 Eh
Thermal correction to Energy 0.059161 Eh
Thermal correction to Enthalpy 0.060105 Eh
Thermal correction to Gibbs Free Energy 0.023456 Eh
Sum of electronic and zero-point Energies -290.825535 Eh
Sum of electronic and thermal Energies -290.819399 Eh
Sum of electronic and thermal Enthalpies -290.818455 Eh
Sum of electronic and thermal Free Energies -290.855104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0398 -1.4344 1.8358 2.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3047 -28.8209 -25.7234 7.0931 -3.8305 -1.8855

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