GENERAL INFO

Title: ch3c6h4ome-cooch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67098
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H13O3
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: -614.711560565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9785 -1.5078 -0.4777 8.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0882 -88.0894 -85.4767 -27.2938 1.9465 2.0338

JOB |

Energies

Energy Value Units
SCF Done: -614.711560565 Eh
Zero-point correction 0.205479 Eh
Thermal correction to Energy 0.220405 Eh
Thermal correction to Enthalpy 0.221349 Eh
Thermal correction to Gibbs Free Energy 0.160016 Eh
Sum of electronic and zero-point Energies -614.506082 Eh
Sum of electronic and thermal Energies -614.491155 Eh
Sum of electronic and thermal Enthalpies -614.490211 Eh
Sum of electronic and thermal Free Energies -614.551544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9785 -1.5078 -0.4777 8.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0883 -88.0894 -85.4767 -27.2938 1.9465 2.0338

Report data Creative Commons License
This HTML file Creative Commons License