GENERAL INFO

Title: /Water/TS_water ch3ooh-c6h5-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32245
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H9O2
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: -422.648516415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6122 -1.8267 1.2387 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4412 -62.0026 -58.2228 5.4306 -10.3255 0.9378

JOB |

Energies

Energy Value Units
SCF Done: -422.648516415 Eh
Zero-point correction 0.139657 Eh
Thermal correction to Energy 0.149721 Eh
Thermal correction to Enthalpy 0.150665 Eh
Thermal correction to Gibbs Free Energy 0.101636 Eh
Sum of electronic and zero-point Energies -422.508859 Eh
Sum of electronic and thermal Energies -422.498796 Eh
Sum of electronic and thermal Enthalpies -422.497851 Eh
Sum of electronic and thermal Free Energies -422.546881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6122 -1.8267 1.2387 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4412 -62.0026 -58.2228 5.4306 -10.3255 0.9378

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