GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-cf3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33287
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5F3P
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: -720.267447042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5246 -0.9937 0.2272 1.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7097 -53.0222 -49.3587 11.4935 -5.0677 2.1431

JOB |

Energies

Energy Value Units
SCF Done: -720.267447042 Eh
Zero-point correction 0.062164 Eh
Thermal correction to Energy 0.071367 Eh
Thermal correction to Enthalpy 0.072312 Eh
Thermal correction to Gibbs Free Energy 0.025896 Eh
Sum of electronic and zero-point Energies -720.205283 Eh
Sum of electronic and thermal Energies -720.196080 Eh
Sum of electronic and thermal Enthalpies -720.195135 Eh
Sum of electronic and thermal Free Energies -720.241551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5246 -0.9937 0.2272 1.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7097 -53.0222 -49.3587 11.4935 -5.0677 2.1431

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