GENERAL INFO

Title: /Water/TS_water ch3c6h5-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32285
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8I
Calculation type: Geometry optimization TS
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: -283.065171786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7531 -1.7502 0.0007 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0807 -68.2780 -73.1181 -4.1643 0.0030 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -283.065171786 Eh
Zero-point correction 0.122963 Eh
Thermal correction to Energy 0.131886 Eh
Thermal correction to Enthalpy 0.132830 Eh
Thermal correction to Gibbs Free Energy 0.085185 Eh
Sum of electronic and zero-point Energies -282.942208 Eh
Sum of electronic and thermal Energies -282.933286 Eh
Sum of electronic and thermal Enthalpies -282.932342 Eh
Sum of electronic and thermal Free Energies -282.979986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7531 -1.7502 0.0007 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0807 -68.2780 -73.1181 -4.1643 0.0030 0.0011

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