GENERAL INFO

Title: /HFIP_mechanism EDA_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103256
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C17H20N3O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1123.99518748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.0400 -0.9158 0.4170 20.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5817 -128.6827 -128.4100 -1.5850 18.4608 13.5362

JOB |

Energies

Energy Value Units
SCF Done: -1123.99518748 Eh
Zero-point correction 0.357573 Eh
Thermal correction to Energy 0.379676 Eh
Thermal correction to Enthalpy 0.380620 Eh
Thermal correction to Gibbs Free Energy 0.305367 Eh
Sum of electronic and zero-point Energies -1123.637615 Eh
Sum of electronic and thermal Energies -1123.615511 Eh
Sum of electronic and thermal Enthalpies -1123.614567 Eh
Sum of electronic and thermal Free Energies -1123.689820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.0399 -0.9158 0.4169 20.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5818 -128.6827 -128.4100 -1.5850 18.4608 13.5362

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