GENERAL INFO

Title: /Water/TS_water ch3oh-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32273
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4IO
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: -127.271629792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3353 -2.2866 -0.0031 9.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1323 -36.5809 -38.9945 9.8838 -0.0535 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -127.271629792 Eh
Zero-point correction 0.046868 Eh
Thermal correction to Energy 0.052446 Eh
Thermal correction to Enthalpy 0.053390 Eh
Thermal correction to Gibbs Free Energy 0.017049 Eh
Sum of electronic and zero-point Energies -127.224762 Eh
Sum of electronic and thermal Energies -127.219184 Eh
Sum of electronic and thermal Enthalpies -127.218239 Eh
Sum of electronic and thermal Free Energies -127.254581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3353 -2.2866 -0.0031 9.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1323 -36.5809 -38.9945 9.8838 -0.0535 0.0157

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