GENERAL INFO

Title: ch3i-sime3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66968
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12ISi
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: -460.690397241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3956 0.0139 1.4542 6.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8976 -73.4476 -76.1000 -0.0050 3.7618 0.0275

JOB |

Energies

Energy Value Units
SCF Done: -460.690397241 Eh
Zero-point correction 0.143575 Eh
Thermal correction to Energy 0.154870 Eh
Thermal correction to Enthalpy 0.155814 Eh
Thermal correction to Gibbs Free Energy 0.103570 Eh
Sum of electronic and zero-point Energies -460.546822 Eh
Sum of electronic and thermal Energies -460.535527 Eh
Sum of electronic and thermal Enthalpies -460.534583 Eh
Sum of electronic and thermal Free Energies -460.586827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3956 0.0139 1.4542 6.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8976 -73.4476 -76.1000 -0.0050 3.7618 0.0275

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