GENERAL INFO

Title: ch3cooch3-cooch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35215
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H9O4
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: -497.135254883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5174 1.0337 4.3531 6.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1731 -74.5298 -65.6314 9.1366 -9.9122 5.1409

JOB |

Energies

Energy Value Units
SCF Done: -497.135254883 Eh
Zero-point correction 0.137035 Eh
Thermal correction to Energy 0.148963 Eh
Thermal correction to Enthalpy 0.149907 Eh
Thermal correction to Gibbs Free Energy 0.095558 Eh
Sum of electronic and zero-point Energies -496.998220 Eh
Sum of electronic and thermal Energies -496.986292 Eh
Sum of electronic and thermal Enthalpies -496.985348 Eh
Sum of electronic and thermal Free Energies -497.039697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5174 1.0337 4.3531 6.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1731 -74.5298 -65.6314 9.1366 -9.9122 5.1409

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