GENERAL INFO

Title: ch3cooh-c6h5-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35132
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H9O2
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: -460.878880990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4543 2.0455 -1.7793 3.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7662 -63.4154 -72.8963 4.1068 -7.7586 4.7124

JOB |

Energies

Energy Value Units
SCF Done: -460.878880990 Eh
Zero-point correction 0.146396 Eh
Thermal correction to Energy 0.156949 Eh
Thermal correction to Enthalpy 0.157893 Eh
Thermal correction to Gibbs Free Energy 0.106430 Eh
Sum of electronic and zero-point Energies -460.732485 Eh
Sum of electronic and thermal Energies -460.721932 Eh
Sum of electronic and thermal Enthalpies -460.720988 Eh
Sum of electronic and thermal Free Energies -460.772451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4543 2.0455 -1.7793 3.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7662 -63.4154 -72.8963 4.1068 -7.7586 4.7124

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