GENERAL INFO

Title: ch3c6h5-co-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67062
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H8O
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: 0 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: -384.834563653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3927 -1.5491 -0.7776 2.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3764 -54.0913 -52.9134 -3.9426 -1.1608 -6.6011

JOB |

Energies

Energy Value Units
SCF Done: -384.834563653 Eh
Zero-point correction 0.129233 Eh
Thermal correction to Energy 0.138444 Eh
Thermal correction to Enthalpy 0.139388 Eh
Thermal correction to Gibbs Free Energy 0.093374 Eh
Sum of electronic and zero-point Energies -384.705331 Eh
Sum of electronic and thermal Energies -384.696120 Eh
Sum of electronic and thermal Enthalpies -384.695176 Eh
Sum of electronic and thermal Free Energies -384.741189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3927 -1.5491 -0.7776 2.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3764 -54.0913 -52.9134 -3.9426 -1.1608 -6.6011

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