GENERAL INFO

Title: /pOMePh_Bpin/pNMe2_PhI pOMePh-pNMe2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42870
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C15H17NO
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: -711.826883473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2904 -1.3368 -0.6672 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3739 -71.7346 -104.3632 1.9624 -1.1175 -8.5119

JOB |

Energies

Energy Value Units
SCF Done: -711.826883473 Eh
Zero-point correction 0.288232 Eh
Thermal correction to Energy 0.304080 Eh
Thermal correction to Enthalpy 0.305024 Eh
Thermal correction to Gibbs Free Energy 0.244342 Eh
Sum of electronic and zero-point Energies -711.538651 Eh
Sum of electronic and thermal Energies -711.522804 Eh
Sum of electronic and thermal Enthalpies -711.521860 Eh
Sum of electronic and thermal Free Energies -711.582541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2904 -1.3368 -0.6672 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3739 -71.7345 -104.3632 1.9624 -1.1175 -8.5119

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