GENERAL INFO

Title: /Water/TS_water ch3cn-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32414
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3ClN
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: -593.121568324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2378 -0.0092 -0.0057 4.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1711 -34.8537 -34.8518 -0.0056 -0.0117 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -593.121568324 Eh
Zero-point correction 0.042923 Eh
Thermal correction to Energy 0.048914 Eh
Thermal correction to Enthalpy 0.049858 Eh
Thermal correction to Gibbs Free Energy 0.012930 Eh
Sum of electronic and zero-point Energies -593.078645 Eh
Sum of electronic and thermal Energies -593.072654 Eh
Sum of electronic and thermal Enthalpies -593.071710 Eh
Sum of electronic and thermal Free Energies -593.108638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2378 -0.0092 -0.0057 4.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1711 -34.8537 -34.8518 -0.0056 -0.0117 -0.0000

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