GENERAL INFO

Title: ch3cooch3-c6h5-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35107
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H11O2
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

Full point group
Full point group C1 NOp 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: -500.212680738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9000 -2.5135 -1.9670 3.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1738 -70.1219 -79.6352 4.5905 7.0808 -5.4015

JOB |

Energies

Energy Value Units
SCF Done: -500.212680738 Eh
Zero-point correction 0.174071 Eh
Thermal correction to Energy 0.186208 Eh
Thermal correction to Enthalpy 0.187152 Eh
Thermal correction to Gibbs Free Energy 0.132172 Eh
Sum of electronic and zero-point Energies -500.038610 Eh
Sum of electronic and thermal Energies -500.026473 Eh
Sum of electronic and thermal Enthalpies -500.025528 Eh
Sum of electronic and thermal Free Energies -500.080508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9001 -2.5135 -1.9670 3.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1738 -70.1219 -79.6352 4.5905 7.0808 -5.4015

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