GENERAL INFO

Title: ch3cooch3-ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67095
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H9O2
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: -308.360261200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7967 1.6533 -1.6730 6.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3467 -42.9278 -47.7002 -6.3570 6.2296 1.6504

JOB |

Energies

Energy Value Units
SCF Done: -308.360261200 Eh
Zero-point correction 0.117441 Eh
Thermal correction to Energy 0.127099 Eh
Thermal correction to Enthalpy 0.128043 Eh
Thermal correction to Gibbs Free Energy 0.082682 Eh
Sum of electronic and zero-point Energies -308.242821 Eh
Sum of electronic and thermal Energies -308.233162 Eh
Sum of electronic and thermal Enthalpies -308.232218 Eh
Sum of electronic and thermal Free Energies -308.277580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7967 1.6533 -1.6730 6.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3467 -42.9278 -47.7002 -6.3570 6.2296 1.6504

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