GENERAL INFO

Title: /Water/TS_water ch3i-och2ch3-ts_6311+Gd-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32380
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

Full point group
Full point group C1 NOp 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: -205.906232515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6608 -3.4811 0.0011 5.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1975 -56.5806 -52.1203 12.3321 -0.0031 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -205.906232515 Eh
Zero-point correction 0.104044 Eh
Thermal correction to Energy 0.111184 Eh
Thermal correction to Enthalpy 0.112129 Eh
Thermal correction to Gibbs Free Energy 0.070367 Eh
Sum of electronic and zero-point Energies -205.802189 Eh
Sum of electronic and thermal Energies -205.795048 Eh
Sum of electronic and thermal Enthalpies -205.794104 Eh
Sum of electronic and thermal Free Energies -205.835866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6608 -3.4811 0.0011 5.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1975 -56.5806 -52.1203 12.3321 -0.0031 0.0003

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