GENERAL INFO

Title: TS5_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24766
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C29H35N5O5
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1776.01017940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6571 -7.7368 2.6192 14.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8806 -244.8497 -216.8024 67.7651 0.4887 16.6405

JOB |

Energies

Energy Value Units
SCF Done: -1776.01017940 Eh
Zero-point correction 0.622139 Eh
Thermal correction to Energy 0.656374 Eh
Thermal correction to Enthalpy 0.657318 Eh
Thermal correction to Gibbs Free Energy 0.553533 Eh
Sum of electronic and zero-point Energies -1775.388040 Eh
Sum of electronic and thermal Energies -1775.353805 Eh
Sum of electronic and thermal Enthalpies -1775.352861 Eh
Sum of electronic and thermal Free Energies -1775.456647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6571 -7.7367 2.6192 14.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8805 -244.8496 -216.8024 67.7651 0.4887 16.6405

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