GENERAL INFO

Title: ch3i-h-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66969
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4I
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -51.9575179070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3262 0.0560 -0.0318 12.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3429 -33.6815 -33.6801 0.2465 -0.1376 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -51.9575179070 Eh
Zero-point correction 0.036346 Eh
Thermal correction to Energy 0.039551 Eh
Thermal correction to Enthalpy 0.040495 Eh
Thermal correction to Gibbs Free Energy 0.010168 Eh
Sum of electronic and zero-point Energies -51.921172 Eh
Sum of electronic and thermal Energies -51.917967 Eh
Sum of electronic and thermal Enthalpies -51.917023 Eh
Sum of electronic and thermal Free Energies -51.947350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3262 0.0560 -0.0318 12.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3429 -33.6815 -33.6801 0.2465 -0.1376 -0.0004

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