GENERAL INFO

Title: /Water/TS_water ch3och2ch3-i-ts_6311+Gd-112
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32382
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8IO
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: -205.906300598

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4347 -3.3701 0.6044 5.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6574 -56.0318 -53.1504 11.3242 -6.4363 1.6865

JOB |

Energies

Energy Value Units
SCF Done: -205.906300598
Zero-point correction 0.104233 Eh
Thermal correction to Energy 0.112210 Eh
Thermal correction to Enthalpy 0.113154 Eh
Thermal correction to Gibbs Free Energy 0.068860 Eh
Sum of electronic and zero-point Energies -205.802067 Eh
Sum of electronic and thermal Energies -205.794091 Eh
Sum of electronic and thermal Enthalpies -205.793146 Eh
Sum of electronic and thermal Free Energies -205.837441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4347 -3.3701 0.6044 5.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6574 -56.0318 -53.1504 11.3242 -6.4363 1.6865

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