GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24782
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: -1397.15098023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9455 5.0103 4.1095 8.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0270 -183.5815 -170.7584 -14.4027 11.1527 -14.1590

JOB |

Energies

Energy Value Units
SCF Done: -1397.15098023 Eh
Zero-point correction 0.505502 Eh
Thermal correction to Energy 0.532242 Eh
Thermal correction to Enthalpy 0.533186 Eh
Thermal correction to Gibbs Free Energy 0.446765 Eh
Sum of electronic and zero-point Energies -1396.645478 Eh
Sum of electronic and thermal Energies -1396.618738 Eh
Sum of electronic and thermal Enthalpies -1396.617794 Eh
Sum of electronic and thermal Free Energies -1396.704215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9455 5.0103 4.1095 8.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0270 -183.5815 -170.7584 -14.4027 11.1527 -14.1590

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