GENERAL INFO

Title: /pOMePh_Bpin/pNO2_PhI pOMePh-pNO2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42862
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C13H11NO3
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: -782.357343202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7471 8.1072 0.0722 8.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6091 -35.2966 -98.2681 8.6675 0.5618 -6.1145

JOB |

Energies

Energy Value Units
SCF Done: -782.357343202 Eh
Zero-point correction 0.217659 Eh
Thermal correction to Energy 0.231616 Eh
Thermal correction to Enthalpy 0.232560 Eh
Thermal correction to Gibbs Free Energy 0.175564 Eh
Sum of electronic and zero-point Energies -782.139684 Eh
Sum of electronic and thermal Energies -782.125728 Eh
Sum of electronic and thermal Enthalpies -782.124783 Eh
Sum of electronic and thermal Free Energies -782.181779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7471 8.1072 0.0722 8.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6091 -35.2966 -98.2681 8.6675 0.5617 -6.1145

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