GENERAL INFO

Title: ch3hcooo-ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67007
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: -344.225750539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1779 2.1464 -3.4424 4.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7443 -52.7750 -45.0082 11.8875 -11.6328 7.3649

JOB |

Energies

Energy Value Units
SCF Done: -344.225750539 Eh
Zero-point correction 0.093292 Eh
Thermal correction to Energy 0.102437 Eh
Thermal correction to Enthalpy 0.103381 Eh
Thermal correction to Gibbs Free Energy 0.059128 Eh
Sum of electronic and zero-point Energies -344.132458 Eh
Sum of electronic and thermal Energies -344.123314 Eh
Sum of electronic and thermal Enthalpies -344.122370 Eh
Sum of electronic and thermal Free Energies -344.166622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1779 2.1464 -3.4424 4.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7443 -52.7751 -45.0082 11.8875 -11.6328 7.3649

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