GENERAL INFO

Title: /Water/TS_water ch3cl-och2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32378
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8ClO
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: -654.740971335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9847 -2.7544 -0.1852 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4870 -46.9922 -43.5832 9.0581 0.1818 -0.1252

JOB |

Energies

Energy Value Units
SCF Done: -654.740971335 Eh
Zero-point correction 0.105135 Eh
Thermal correction to Energy 0.112873 Eh
Thermal correction to Enthalpy 0.113817 Eh
Thermal correction to Gibbs Free Energy 0.071626 Eh
Sum of electronic and zero-point Energies -654.635837 Eh
Sum of electronic and thermal Energies -654.628098 Eh
Sum of electronic and thermal Enthalpies -654.627154 Eh
Sum of electronic and thermal Free Energies -654.669345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9847 -2.7544 -0.1852 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4870 -46.9922 -43.5832 9.0581 0.1818 -0.1252

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