GENERAL INFO

Title: ch3c6h5-o-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67060
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8O
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: -2 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: -346.949996869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 22.4348 0.6391 22.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1589 -153.0339 -55.2694 -3.4850 2.4333 -2.9092

JOB |

Energies

Energy Value Units
SCF Done: -346.949996869 Eh
Zero-point correction 0.124365 Eh
Thermal correction to Energy 0.132545 Eh
Thermal correction to Enthalpy 0.133489 Eh
Thermal correction to Gibbs Free Energy 0.090460 Eh
Sum of electronic and zero-point Energies -346.825632 Eh
Sum of electronic and thermal Energies -346.817452 Eh
Sum of electronic and thermal Enthalpies -346.816508 Eh
Sum of electronic and thermal Free Energies -346.859537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 22.4348 0.6391 22.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1589 -153.0339 -55.2694 -3.4850 2.4333 -2.9092

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