GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-cl-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33288
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5ClP
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: -842.811139934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8441 -1.3459 1.3775 3.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4469 -41.4386 -41.4245 9.0547 -7.1449 2.3957

JOB |

Energies

Energy Value Units
SCF Done: -842.811139934 Eh
Zero-point correction 0.050982 Eh
Thermal correction to Energy 0.057555 Eh
Thermal correction to Enthalpy 0.058499 Eh
Thermal correction to Gibbs Free Energy 0.020351 Eh
Sum of electronic and zero-point Energies -842.760158 Eh
Sum of electronic and thermal Energies -842.753585 Eh
Sum of electronic and thermal Enthalpies -842.752641 Eh
Sum of electronic and thermal Free Energies -842.790788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8441 -1.3459 1.3775 3.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4469 -41.4386 -41.4245 9.0547 -7.1449 2.3957

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