GENERAL INFO

Title: /Water/TS_water ch3cl-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32421
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5ClN
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: -556.187577260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8235 -1.1863 -2.2076 4.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1436 -29.8319 -31.3247 -2.2056 -5.9391 -0.9665

JOB |

Energies

Energy Value Units
SCF Done: -556.187577260 Eh
Zero-point correction 0.057964 Eh
Thermal correction to Energy 0.064099 Eh
Thermal correction to Enthalpy 0.065043 Eh
Thermal correction to Gibbs Free Energy 0.029091 Eh
Sum of electronic and zero-point Energies -556.129613 Eh
Sum of electronic and thermal Energies -556.123479 Eh
Sum of electronic and thermal Enthalpies -556.122534 Eh
Sum of electronic and thermal Free Energies -556.158486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8235 -1.1863 -2.2076 4.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1436 -29.8319 -31.3247 -2.2056 -5.9391 -0.9665

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