GENERAL INFO

Title: /Water/adducts_water/add_ch3i ch3i-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32684
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4IO
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: -127.286439775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3737 -0.2409 -0.0171 17.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9856 -38.4260 -38.4315 1.1558 0.1075 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -127.286439775 Eh
Zero-point correction 0.046105 Eh
Thermal correction to Energy 0.053114 Eh
Thermal correction to Enthalpy 0.054058 Eh
Thermal correction to Gibbs Free Energy 0.012300 Eh
Sum of electronic and zero-point Energies -127.240335 Eh
Sum of electronic and thermal Energies -127.233326 Eh
Sum of electronic and thermal Enthalpies -127.232382 Eh
Sum of electronic and thermal Free Energies -127.274140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3737 -0.2409 -0.0171 17.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9856 -38.4260 -38.4315 1.1558 0.1075 0.0013

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