GENERAL INFO

Title: /Water/TS_water ch3och2ch3-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32384
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11O2
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: -309.628661525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 5.3585 0.1044 5.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0060 -47.4688 -43.5393 -0.0756 1.2154 -0.0963

JOB |

Energies

Energy Value Units
SCF Done: -309.628661525 Eh
Zero-point correction 0.145971 Eh
Thermal correction to Energy 0.155185 Eh
Thermal correction to Enthalpy 0.156130 Eh
Thermal correction to Gibbs Free Energy 0.110714 Eh
Sum of electronic and zero-point Energies -309.482691 Eh
Sum of electronic and thermal Energies -309.473476 Eh
Sum of electronic and thermal Enthalpies -309.472532 Eh
Sum of electronic and thermal Free Energies -309.517948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 5.3585 0.1044 5.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0060 -47.4689 -43.5393 -0.0756 1.2154 -0.0963

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