GENERAL INFO

Title: TS5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24771
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: -1776.01597695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 -6.7469 1.5870 7.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8587 -233.9861 -209.7381 -58.1505 20.4489 15.9327

JOB |

Energies

Energy Value Units
SCF Done: -1776.01597695 Eh
Zero-point correction 0.620463 Eh
Thermal correction to Energy 0.655252 Eh
Thermal correction to Enthalpy 0.656197 Eh
Thermal correction to Gibbs Free Energy 0.548775 Eh
Sum of electronic and zero-point Energies -1775.395514 Eh
Sum of electronic and thermal Energies -1775.360724 Eh
Sum of electronic and thermal Enthalpies -1775.359780 Eh
Sum of electronic and thermal Free Energies -1775.467202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 -6.7469 1.5870 7.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8588 -233.9861 -209.7381 -58.1505 20.4489 15.9327

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