GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24776
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C24H29N3O4
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: -1397.14590348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9270 11.9332 -0.8004 12.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1716 -197.0343 -179.3288 -18.4481 26.2827 5.0736

JOB |

Energies

Energy Value Units
SCF Done: -1397.14590348 Eh
Zero-point correction 0.506441 Eh
Thermal correction to Energy 0.532781 Eh
Thermal correction to Enthalpy 0.533725 Eh
Thermal correction to Gibbs Free Energy 0.448974 Eh
Sum of electronic and zero-point Energies -1396.639462 Eh
Sum of electronic and thermal Energies -1396.613122 Eh
Sum of electronic and thermal Enthalpies -1396.612178 Eh
Sum of electronic and thermal Free Energies -1396.696930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9270 11.9332 -0.8004 12.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1716 -197.0344 -179.3289 -18.4481 26.2827 5.0736

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