GENERAL INFO

Title: /Water/TS_water ch3c6h5-och2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33407
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O
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

Full point group
Full point group C1 NOp 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: -426.120715124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3800 3.3437 1.3375 4.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4150 -67.4014 -71.1352 9.1858 2.9170 -1.5399

JOB |

Energies

Energy Value Units
SCF Done: -426.120715124 Eh
Zero-point correction 0.192876 Eh
Thermal correction to Energy 0.204242 Eh
Thermal correction to Enthalpy 0.205186 Eh
Thermal correction to Gibbs Free Energy 0.153338 Eh
Sum of electronic and zero-point Energies -425.927839 Eh
Sum of electronic and thermal Energies -425.916473 Eh
Sum of electronic and thermal Enthalpies -425.915529 Eh
Sum of electronic and thermal Free Energies -425.967377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3800 3.3437 1.3375 4.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4150 -67.4014 -71.1352 9.1858 2.9170 -1.5399

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