GENERAL INFO

Title: ch3cooh-ooh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35235
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5O4
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: -380.220743395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8218 -5.5012 2.3327 6.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1951 -48.1339 -42.8696 -4.3356 -3.1566 2.2860

JOB |

Energies

Energy Value Units
SCF Done: -380.220743395 Eh
Zero-point correction 0.074847 Eh
Thermal correction to Energy 0.083060 Eh
Thermal correction to Enthalpy 0.084004 Eh
Thermal correction to Gibbs Free Energy 0.041538 Eh
Sum of electronic and zero-point Energies -380.145897 Eh
Sum of electronic and thermal Energies -380.137684 Eh
Sum of electronic and thermal Enthalpies -380.136740 Eh
Sum of electronic and thermal Free Energies -380.179205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8218 -5.5012 2.3327 6.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1951 -48.1339 -42.8696 -4.3356 -3.1566 2.2860

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