GENERAL INFO

Title: ch3i-ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66963
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6I
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -91.2675806051 Eh
Zero-point correction 0.065971 Eh
Thermal correction to Energy 0.072129 Eh
Thermal correction to Enthalpy 0.073073 Eh
Thermal correction to Gibbs Free Energy 0.034962 Eh
Sum of electronic and zero-point Energies -91.201609 Eh
Sum of electronic and thermal Energies -91.195451 Eh
Sum of electronic and thermal Enthalpies -91.194507 Eh
Sum of electronic and thermal Free Energies -91.232619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6096 -0.0299 0.6959 12.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7711 -40.7047 -41.8923 0.0724 -1.7521 0.0583

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