GENERAL INFO

Title: /Water/TS_water ch3nhcho-c6h5-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33461
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10NO
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: -440.988421398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2827 2.7377 -7.7134 9.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7031 -69.5759 -82.6999 13.6813 9.5018 -6.7101

JOB |

Energies

Energy Value Units
SCF Done: -440.988421398 Eh
Zero-point correction 0.158256 Eh
Thermal correction to Energy 0.169136 Eh
Thermal correction to Enthalpy 0.170080 Eh
Thermal correction to Gibbs Free Energy 0.118515 Eh
Sum of electronic and zero-point Energies -440.830166 Eh
Sum of electronic and thermal Energies -440.819286 Eh
Sum of electronic and thermal Enthalpies -440.818341 Eh
Sum of electronic and thermal Free Energies -440.869907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2827 2.7377 -7.7134 9.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7030 -69.5759 -82.6999 13.6813 9.5018 -6.7101

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