GENERAL INFO

Title: ch3cooh-oh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35234
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5O3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -305.054822292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8973 -1.9528 -11.8755 12.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0145 -45.4091 -81.8889 -2.1145 -11.9886 3.7915

JOB |

Energies

Energy Value Units
SCF Done: -305.054822292 Eh
Zero-point correction 0.070282 Eh
Thermal correction to Energy 0.077509 Eh
Thermal correction to Enthalpy 0.078453 Eh
Thermal correction to Gibbs Free Energy 0.038765 Eh
Sum of electronic and zero-point Energies -304.984540 Eh
Sum of electronic and thermal Energies -304.977313 Eh
Sum of electronic and thermal Enthalpies -304.976369 Eh
Sum of electronic and thermal Free Energies -305.016057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8973 -1.9528 -11.8755 12.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0145 -45.4091 -81.8889 -2.1145 -11.9886 3.7915

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