GENERAL INFO

Title: /HFIP_mechanism ts_I1a_protonation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103259
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C16H16N3O3
Calculation type: Single point Structure
Method(s): - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1008.36221752 Eh
Zero-point correction 0.297455 Eh
Thermal correction to Energy 0.314423 Eh
Thermal correction to Enthalpy 0.315367 Eh
Thermal correction to Gibbs Free Energy 0.250557 Eh
Sum of electronic and zero-point Energies -1008.064763 Eh
Sum of electronic and thermal Energies -1008.047795 Eh
Sum of electronic and thermal Enthalpies -1008.046851 Eh
Sum of electronic and thermal Free Energies -1008.111660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6584 4.9733 1.7238 9.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9604 -108.6666 -111.5094 -12.1405 19.5861 11.2646

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