GENERAL INFO

Title: ch3cooh-cooch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35223
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H7O4
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: -457.800003949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4792 2.4448 -0.3219 10.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9533 -59.9667 -68.3474 7.4895 23.5735 -3.5418

JOB |

Energies

Energy Value Units
SCF Done: -457.800003949 Eh
Zero-point correction 0.109719 Eh
Thermal correction to Energy 0.119769 Eh
Thermal correction to Enthalpy 0.120713 Eh
Thermal correction to Gibbs Free Energy 0.071907 Eh
Sum of electronic and zero-point Energies -457.690285 Eh
Sum of electronic and thermal Energies -457.680235 Eh
Sum of electronic and thermal Enthalpies -457.679291 Eh
Sum of electronic and thermal Free Energies -457.728097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4792 2.4448 -0.3219 10.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9533 -59.9667 -68.3474 7.4895 23.5735 -3.5418

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