GENERAL INFO

Title: /pMe_Bpin/PhI pMePh-Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42990
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C13H12
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: -502.644034122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3316 0.5313 -0.0334 0.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7786 -59.0873 -77.4080 -4.8360 -4.2935 -2.6451

JOB |

Energies

Energy Value Units
SCF Done: -502.644034121 Eh
Zero-point correction 0.209681 Eh
Thermal correction to Energy 0.220421 Eh
Thermal correction to Enthalpy 0.221365 Eh
Thermal correction to Gibbs Free Energy 0.171862 Eh
Sum of electronic and zero-point Energies -502.434353 Eh
Sum of electronic and thermal Energies -502.423613 Eh
Sum of electronic and thermal Enthalpies -502.422669 Eh
Sum of electronic and thermal Free Energies -502.472173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3316 0.5313 -0.0334 0.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7786 -59.0872 -77.4080 -4.8361 -4.2935 -2.6451

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