GENERAL INFO

Title: ch3nh3-och2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35093
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H11NO
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: -250.926871068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1281 2.7218 -4.4882 11.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9082 -35.6053 -37.9237 3.3379 -6.4505 2.2606

JOB |

Energies

Energy Value Units
SCF Done: -250.926871068 Eh
Zero-point correction 0.144411 Eh
Thermal correction to Energy 0.152688 Eh
Thermal correction to Enthalpy 0.153632 Eh
Thermal correction to Gibbs Free Energy 0.111727 Eh
Sum of electronic and zero-point Energies -250.782460 Eh
Sum of electronic and thermal Energies -250.774183 Eh
Sum of electronic and thermal Enthalpies -250.773239 Eh
Sum of electronic and thermal Free Energies -250.815144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1281 2.7218 -4.4882 11.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9082 -35.6053 -37.9237 3.3379 -6.4505 2.2606

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