GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-i-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33323
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -202.408883829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9427 -1.9537 1.5447 2.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5608 -45.9588 -44.1003 9.7219 -2.3101 -2.3887

JOB |

Energies

Energy Value Units
SCF Done: -202.408883829 Eh
Zero-point correction 0.050717 Eh
Thermal correction to Energy 0.057573 Eh
Thermal correction to Enthalpy 0.058517 Eh
Thermal correction to Gibbs Free Energy 0.017721 Eh
Sum of electronic and zero-point Energies -202.358167 Eh
Sum of electronic and thermal Energies -202.351311 Eh
Sum of electronic and thermal Enthalpies -202.350367 Eh
Sum of electronic and thermal Free Energies -202.391163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9427 -1.9537 1.5447 2.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5608 -45.9588 -44.1003 9.7219 -2.3101 -2.3887

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