GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-och2ch3_6311+Gdsp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32868
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8IO
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

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: -205.888085559 Eh
Zero-point correction 0.102310 Eh
Thermal correction to Energy 0.110408 Eh
Thermal correction to Enthalpy 0.111352 Eh
Thermal correction to Gibbs Free Energy 0.065638 Eh
Sum of electronic and zero-point Energies -205.785776 Eh
Sum of electronic and thermal Energies -205.777678 Eh
Sum of electronic and thermal Enthalpies -205.776734 Eh
Sum of electronic and thermal Free Energies -205.822448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8043 1.5769 2.7660 5.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1852 -57.7840 -58.1513 8.8147 6.8506 -3.6932

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