GENERAL INFO

Title: /Water/TS_water ch3ooh-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32279
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4IO2
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: -202.435943096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 -1.6961 2.0388 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6306 -46.2241 -42.5793 9.7033 -5.0896 -1.6308

JOB |

Energies

Energy Value Units
SCF Done: -202.435943096 Eh
Zero-point correction 0.051280 Eh
Thermal correction to Energy 0.058006 Eh
Thermal correction to Enthalpy 0.058950 Eh
Thermal correction to Gibbs Free Energy 0.018465 Eh
Sum of electronic and zero-point Energies -202.384663 Eh
Sum of electronic and thermal Energies -202.377937 Eh
Sum of electronic and thermal Enthalpies -202.376993 Eh
Sum of electronic and thermal Free Energies -202.417478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 -1.6961 2.0388 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6306 -46.2241 -42.5793 9.7033 -5.0896 -1.6308

Report data Creative Commons License
This HTML file Creative Commons License