GENERAL INFO

Title: ch3cooh-nh3-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35143
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7NO2
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: -285.692558600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0861 0.7577 -5.7640 9.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7051 -29.8587 -45.6976 1.1920 -3.7410 3.4123

JOB |

Energies

Energy Value Units
SCF Done: -285.692558600 Eh
Zero-point correction 0.097461 Eh
Thermal correction to Energy 0.104978 Eh
Thermal correction to Enthalpy 0.105922 Eh
Thermal correction to Gibbs Free Energy 0.065881 Eh
Sum of electronic and zero-point Energies -285.595097 Eh
Sum of electronic and thermal Energies -285.587581 Eh
Sum of electronic and thermal Enthalpies -285.586637 Eh
Sum of electronic and thermal Free Energies -285.626678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0861 0.7577 -5.7640 9.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7051 -29.8588 -45.6975 1.1920 -3.7410 3.4123

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