GENERAL INFO

Title: TS_3m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65358
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C18H31N3O4
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 353.150 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: -1169.76048260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5581 0.1321 -7.9460 12.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0712 -130.7536 -162.5971 8.8816 5.7427 0.6529

JOB |

Energies

Energy Value Units
SCF Done: -1169.76048260 Eh
Zero-point correction 0.489826 Eh
Thermal correction to Energy 0.525285 Eh
Thermal correction to Enthalpy 0.526403 Eh
Thermal correction to Gibbs Free Energy 0.414495 Eh
Sum of electronic and zero-point Energies -1169.270657 Eh
Sum of electronic and thermal Energies -1169.235198 Eh
Sum of electronic and thermal Enthalpies -1169.234079 Eh
Sum of electronic and thermal Free Energies -1169.345988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5581 0.1321 -7.9460 12.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0711 -130.7536 -162.5971 8.8816 5.7427 0.6529

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