GENERAL INFO

Title: ch3cooh-nch33-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35141
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13NO2
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: -403.644475970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5030 0.7282 -5.3058 9.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6489 -48.3350 -65.4652 -0.4336 -4.7427 -0.3418

JOB |

Energies

Energy Value Units
SCF Done: -403.644475970 Eh
Zero-point correction 0.182722 Eh
Thermal correction to Energy 0.193564 Eh
Thermal correction to Enthalpy 0.194508 Eh
Thermal correction to Gibbs Free Energy 0.146055 Eh
Sum of electronic and zero-point Energies -403.461754 Eh
Sum of electronic and thermal Energies -403.450912 Eh
Sum of electronic and thermal Enthalpies -403.449968 Eh
Sum of electronic and thermal Free Energies -403.498421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5030 0.7282 -5.3058 9.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6489 -48.3350 -65.4652 -0.4336 -4.7427 -0.3418

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