GENERAL INFO

Title: /Water/TS_water ch3och3-oh-ts_6311+Gd180-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32423
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7O2
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: -230.991784283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9479 -2.5705 -2.0874 3.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2335 -44.9900 -28.7769 13.3133 -4.9736 0.5493

JOB |

Energies

Energy Value Units
SCF Done: -230.991784283 Eh
Zero-point correction 0.088841 Eh
Thermal correction to Energy 0.095491 Eh
Thermal correction to Enthalpy 0.096435 Eh
Thermal correction to Gibbs Free Energy 0.059398 Eh
Sum of electronic and zero-point Energies -230.902943 Eh
Sum of electronic and thermal Energies -230.896293 Eh
Sum of electronic and thermal Enthalpies -230.895349 Eh
Sum of electronic and thermal Free Energies -230.932386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9479 -2.5705 -2.0874 3.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2335 -44.9900 -28.7769 13.3133 -4.9736 0.5493

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