GENERAL INFO

Title: /Water/adducts_water/add_ch3c6h5 ch3c6h5-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32600
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

Full point group
Full point group C1 NOp 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: -283.216154884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5128 -0.0440 -0.0119 14.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8104 -63.7308 -72.9972 -0.1349 -0.4351 -0.0173

JOB |

Energies

Energy Value Units
SCF Done: -283.216154884 Eh
Zero-point correction 0.127627 Eh
Thermal correction to Energy 0.136531 Eh
Thermal correction to Enthalpy 0.137476 Eh
Thermal correction to Gibbs Free Energy 0.086367 Eh
Sum of electronic and zero-point Energies -283.088527 Eh
Sum of electronic and thermal Energies -283.079623 Eh
Sum of electronic and thermal Enthalpies -283.078679 Eh
Sum of electronic and thermal Free Energies -283.129788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5128 -0.0440 -0.0119 14.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8104 -63.7308 -72.9972 -0.1349 -0.4351 -0.0173

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