GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32883
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3I2
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: -62.8860611119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8508 0.1051 -0.0006 11.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5383 -54.7229 -54.7290 -0.0921 0.0011 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -62.8860611119 Eh
Zero-point correction 0.036710 Eh
Thermal correction to Energy 0.042546 Eh
Thermal correction to Enthalpy 0.043490 Eh
Thermal correction to Gibbs Free Energy 0.000479 Eh
Sum of electronic and zero-point Energies -62.849351 Eh
Sum of electronic and thermal Energies -62.843515 Eh
Sum of electronic and thermal Enthalpies -62.842571 Eh
Sum of electronic and thermal Free Energies -62.885582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8508 0.1051 -0.0006 11.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5383 -54.7229 -54.7290 -0.0921 0.0011 0.0010

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