GENERAL INFO

Title: /pNO2Ph_Bpin/pNMe2_PhI/large_basis_sets pNO2Ph-pNMe2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42904
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C14H14N2O2
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: -802.041349506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6272 -11.6211 0.0571 13.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8258 -220.4516 -108.7408 39.6164 -3.7691 -3.2565

JOB |

Energies

Energy Value Units
SCF Done: -802.041349506 Eh
Zero-point correction 0.255343 Eh
Thermal correction to Energy 0.271387 Eh
Thermal correction to Enthalpy 0.272331 Eh
Thermal correction to Gibbs Free Energy 0.210042 Eh
Sum of electronic and zero-point Energies -801.786007 Eh
Sum of electronic and thermal Energies -801.769963 Eh
Sum of electronic and thermal Enthalpies -801.769018 Eh
Sum of electronic and thermal Free Energies -801.831307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6272 -11.6211 0.0571 13.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8258 -220.4516 -108.7408 39.6164 -3.7691 -3.2565

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