GENERAL INFO

Title: ch3nh3-ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67078
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H9N
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -136.296472021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0935 -0.0533 0.4016 13.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7835 -21.8325 -21.8491 -0.0899 0.8896 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -136.296472021 Eh
Zero-point correction 0.106411 Eh
Thermal correction to Energy 0.113613 Eh
Thermal correction to Enthalpy 0.114557 Eh
Thermal correction to Gibbs Free Energy 0.076868 Eh
Sum of electronic and zero-point Energies -136.190061 Eh
Sum of electronic and thermal Energies -136.182859 Eh
Sum of electronic and thermal Enthalpies -136.181915 Eh
Sum of electronic and thermal Free Energies -136.219604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0935 -0.0533 0.4016 13.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7835 -21.8325 -21.8491 -0.0899 0.8896 0.0040

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