GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i_c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32876
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8I
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

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: -283.068547983

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3262 -2.3928 3.0910 10.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9555 -77.5713 -72.8052 -11.8593 3.7334 1.4054

JOB |

Energies

Energy Value Units
SCF Done: -283.068547983
Zero-point correction 0.123985 Eh
Thermal correction to Energy 0.133342 Eh
Thermal correction to Enthalpy 0.134286 Eh
Thermal correction to Gibbs Free Energy 0.084421 Eh
Sum of electronic and zero-point Energies -282.944563 Eh
Sum of electronic and thermal Energies -282.935206 Eh
Sum of electronic and thermal Enthalpies -282.934262 Eh
Sum of electronic and thermal Free Energies -282.984127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3262 -2.3928 3.0910 10.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9555 -77.5713 -72.8052 -11.8593 3.7334 1.4054

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