GENERAL INFO

Title: ch3nh3-hcooo-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35087
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7NO3
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: -360.838087422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5080 -2.8737 2.4980 11.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0616 -40.9301 -37.9110 -2.0680 8.8374 -3.5596

JOB |

Energies

Energy Value Units
SCF Done: -360.838087422 Eh
Zero-point correction 0.101265 Eh
Thermal correction to Energy 0.109622 Eh
Thermal correction to Enthalpy 0.110566 Eh
Thermal correction to Gibbs Free Energy 0.067931 Eh
Sum of electronic and zero-point Energies -360.736822 Eh
Sum of electronic and thermal Energies -360.728465 Eh
Sum of electronic and thermal Enthalpies -360.727521 Eh
Sum of electronic and thermal Free Energies -360.770156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5080 -2.8737 2.4980 11.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0616 -40.9301 -37.9110 -2.0680 8.8374 -3.5595

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