GENERAL INFO

Title: ch3cooch3-oh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35207
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H7O3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -344.388334990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6777 -1.4550 -12.1174 13.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9622 -52.3355 -86.1263 -0.3070 -10.9527 4.9698

JOB |

Energies

Energy Value Units
SCF Done: -344.388334990 Eh
Zero-point correction 0.097938 Eh
Thermal correction to Energy 0.106818 Eh
Thermal correction to Enthalpy 0.107762 Eh
Thermal correction to Gibbs Free Energy 0.063212 Eh
Sum of electronic and zero-point Energies -344.290397 Eh
Sum of electronic and thermal Energies -344.281517 Eh
Sum of electronic and thermal Enthalpies -344.280573 Eh
Sum of electronic and thermal Free Energies -344.325123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6777 -1.4550 -12.1174 13.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9622 -52.3356 -86.1263 -0.3070 -10.9527 4.9698

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