GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-f-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33521
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8F
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: -371.532920311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2759 -1.2875 -0.8194 1.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1572 -51.6539 -54.6716 0.7654 2.6456 -2.6457

JOB |

Energies

Energy Value Units
SCF Done: -371.532920311 Eh
Zero-point correction 0.124712 Eh
Thermal correction to Energy 0.133004 Eh
Thermal correction to Enthalpy 0.133948 Eh
Thermal correction to Gibbs Free Energy 0.090051 Eh
Sum of electronic and zero-point Energies -371.408208 Eh
Sum of electronic and thermal Energies -371.399916 Eh
Sum of electronic and thermal Enthalpies -371.398972 Eh
Sum of electronic and thermal Free Energies -371.442870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2759 -1.2875 -0.8194 1.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1572 -51.6539 -54.6716 0.7654 2.6456 -2.6457

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