GENERAL INFO

Title: ch3cooh-och2ch3-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35145
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H9O3
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: -1 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: -383.720169176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7093 -2.3159 -11.9791 13.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3307 -57.9528 -94.4053 0.7029 -19.9791 2.7768

JOB |

Energies

Energy Value Units
SCF Done: -383.720169176 Eh
Zero-point correction 0.127907 Eh
Thermal correction to Energy 0.137415 Eh
Thermal correction to Enthalpy 0.138359 Eh
Thermal correction to Gibbs Free Energy 0.091885 Eh
Sum of electronic and zero-point Energies -383.592262 Eh
Sum of electronic and thermal Energies -383.582754 Eh
Sum of electronic and thermal Enthalpies -383.581810 Eh
Sum of electronic and thermal Free Energies -383.628284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7093 -2.3159 -11.9791 13.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3307 -57.9528 -94.4053 0.7029 -19.9791 2.7768

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