GENERAL INFO

Title: /HFIP_mechanism triplet_EDA_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103235
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C17H20N3O4
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

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: -1123.95091422 Eh

Spin

S^2

S**2 before annihilation = 2.0209

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2962 5.4573 4.7255 10.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2261 -117.5411 -136.5232 16.7574 4.7308 -4.4681

JOB |

Energies

Energy Value Units
SCF Done: -1123.95091422 Eh
Zero-point correction 0.355376 Eh
Thermal correction to Energy 0.377772 Eh
Thermal correction to Enthalpy 0.378716 Eh
Thermal correction to Gibbs Free Energy 0.301728 Eh
Sum of electronic and zero-point Energies -1123.595539 Eh
Sum of electronic and thermal Energies -1123.573143 Eh
Sum of electronic and thermal Enthalpies -1123.572198 Eh
Sum of electronic and thermal Free Energies -1123.649186 Eh

Spin

S^2

S**2 before annihilation = 2.0209

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2962 5.4573 4.7254 10.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2261 -117.5411 -136.5231 16.7574 4.7308 -4.4681

Report data Creative Commons License
This HTML file Creative Commons License