GENERAL INFO

Title: /Water/adducts_water/add_ch3i ch3i-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32674
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -283.070712650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2516 -6.3261 -0.9497 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4718 -74.2465 -73.2190 5.0711 1.7349 -1.7237

JOB |

Energies

Energy Value Units
SCF Done: -283.070712650 Eh
Zero-point correction 0.123510 Eh
Thermal correction to Energy 0.133351 Eh
Thermal correction to Enthalpy 0.134295 Eh
Thermal correction to Gibbs Free Energy 0.081163 Eh
Sum of electronic and zero-point Energies -282.947202 Eh
Sum of electronic and thermal Energies -282.937362 Eh
Sum of electronic and thermal Enthalpies -282.936417 Eh
Sum of electronic and thermal Free Energies -282.989549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2516 -6.3261 -0.9497 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4718 -74.2465 -73.2190 5.0711 1.7349 -1.7237

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