GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32882
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4IO
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -127.244834841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2637 -0.3304 -0.0668 18.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6124 -38.9623 -39.0250 2.0291 0.3003 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -127.244834841 Eh
Zero-point correction 0.046066 Eh
Thermal correction to Energy 0.052972 Eh
Thermal correction to Enthalpy 0.053916 Eh
Thermal correction to Gibbs Free Energy 0.013249 Eh
Sum of electronic and zero-point Energies -127.198769 Eh
Sum of electronic and thermal Energies -127.191863 Eh
Sum of electronic and thermal Enthalpies -127.190919 Eh
Sum of electronic and thermal Free Energies -127.231586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2637 -0.3304 -0.0668 18.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6124 -38.9623 -39.0250 2.0291 0.3003 0.0031

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