GENERAL INFO

Title: /Water/adducts_water/add_ch3i ch3i-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32683
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6IS
Calculation type: Geometry optimization Minimum
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -489.575623486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7578 0.4936 0.0440 13.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9678 -56.2576 -56.3168 1.1909 0.1914 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -489.575623486 Eh
Zero-point correction 0.073452 Eh
Thermal correction to Energy 0.082033 Eh
Thermal correction to Enthalpy 0.082977 Eh
Thermal correction to Gibbs Free Energy 0.033481 Eh
Sum of electronic and zero-point Energies -489.502172 Eh
Sum of electronic and thermal Energies -489.493591 Eh
Sum of electronic and thermal Enthalpies -489.492647 Eh
Sum of electronic and thermal Free Energies -489.542142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7578 0.4936 0.0440 13.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9678 -56.2576 -56.3168 1.1909 0.1914 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License