GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32669
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: -127.345670974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0190 -2.0909 0.0001 4.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1029 -37.6996 -39.9717 -9.9491 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -127.345670974 Eh
Zero-point correction 0.051501 Eh
Thermal correction to Energy 0.057263 Eh
Thermal correction to Enthalpy 0.058207 Eh
Thermal correction to Gibbs Free Energy 0.019549 Eh
Sum of electronic and zero-point Energies -127.294170 Eh
Sum of electronic and thermal Energies -127.288408 Eh
Sum of electronic and thermal Enthalpies -127.287464 Eh
Sum of electronic and thermal Free Energies -127.326122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0190 -2.0909 0.0001 4.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1029 -37.6996 -39.9717 -9.9491 0.0003 0.0000

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