GENERAL INFO

Title: /pNMe2_Bpin/pNMe2_PhI pNMe2Ph-pNMe2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42934
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C16H20N2
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: -731.276080554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2280 -0.1222 0.0584 0.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2897 -65.9393 -112.6732 -19.4780 -0.7242 -3.1663

JOB |

Energies

Energy Value Units
SCF Done: -731.276080554 Eh
Zero-point correction 0.328966 Eh
Thermal correction to Energy 0.346546 Eh
Thermal correction to Enthalpy 0.347491 Eh
Thermal correction to Gibbs Free Energy 0.282988 Eh
Sum of electronic and zero-point Energies -730.947114 Eh
Sum of electronic and thermal Energies -730.929534 Eh
Sum of electronic and thermal Enthalpies -730.928590 Eh
Sum of electronic and thermal Free Energies -730.993093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2280 -0.1222 0.0584 0.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2898 -65.9393 -112.6732 -19.4780 -0.7242 -3.1663

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