GENERAL INFO

Title: /Water/TS_water ch3ph2-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32313
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -842.813930598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8905 -1.4017 1.3710 3.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8567 -41.4937 -41.2940 9.4152 -7.2703 2.4764

JOB |

Energies

Energy Value Units
SCF Done: -842.813930598 Eh
Zero-point correction 0.050948 Eh
Thermal correction to Energy 0.057574 Eh
Thermal correction to Enthalpy 0.058519 Eh
Thermal correction to Gibbs Free Energy 0.020202 Eh
Sum of electronic and zero-point Energies -842.762983 Eh
Sum of electronic and thermal Energies -842.756356 Eh
Sum of electronic and thermal Enthalpies -842.755412 Eh
Sum of electronic and thermal Free Energies -842.793728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8905 -1.4017 1.3710 3.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8567 -41.4937 -41.2941 9.4152 -7.2703 2.4764

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