GENERAL INFO

Title: /pNMe2_Bpin/PhI pNMe2Ph-Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42949
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C14H15N
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: -597.300384984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4736 3.2889 -0.0217 3.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3444 -33.5645 -78.5267 -22.0176 -1.3777 -1.0013

JOB |

Energies

Energy Value Units
SCF Done: -597.300384984 Eh
Zero-point correction 0.255708 Eh
Thermal correction to Energy 0.268895 Eh
Thermal correction to Enthalpy 0.269839 Eh
Thermal correction to Gibbs Free Energy 0.215530 Eh
Sum of electronic and zero-point Energies -597.044677 Eh
Sum of electronic and thermal Energies -597.031490 Eh
Sum of electronic and thermal Enthalpies -597.030546 Eh
Sum of electronic and thermal Free Energies -597.084855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4736 3.2889 -0.0217 3.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3444 -33.5644 -78.5267 -22.0176 -1.3777 -1.0013

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