GENERAL INFO

Title: /R_PhI mtBu-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43201
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C10H13I
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -400.342005938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5440 -0.5375 -0.0125 2.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7679 -75.0616 -84.9780 -1.2245 -0.0253 1.5087

JOB |

Energies

Energy Value Units
SCF Done: -400.342005938 Eh
Zero-point correction 0.203596 Eh
Thermal correction to Energy 0.214855 Eh
Thermal correction to Enthalpy 0.215799 Eh
Thermal correction to Gibbs Free Energy 0.165278 Eh
Sum of electronic and zero-point Energies -400.138410 Eh
Sum of electronic and thermal Energies -400.127151 Eh
Sum of electronic and thermal Enthalpies -400.126207 Eh
Sum of electronic and thermal Free Energies -400.176728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5440 -0.5375 -0.0125 2.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7679 -75.0616 -84.9780 -1.2245 -0.0253 1.5087

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