GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oh ch3oh-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32903
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -127.332089072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0027 -1.7395 -0.0003 4.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5257 -37.6125 -40.1775 -8.5652 -0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -127.332089072 Eh
Zero-point correction 0.051392 Eh
Thermal correction to Energy 0.057214 Eh
Thermal correction to Enthalpy 0.058158 Eh
Thermal correction to Gibbs Free Energy 0.018848 Eh
Sum of electronic and zero-point Energies -127.280697 Eh
Sum of electronic and thermal Energies -127.274875 Eh
Sum of electronic and thermal Enthalpies -127.273931 Eh
Sum of electronic and thermal Free Energies -127.313241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0027 -1.7395 -0.0003 4.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5257 -37.6125 -40.1775 -8.5652 -0.0010 0.0001

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