GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-och2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33401
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H9O4
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: -458.843876464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4781 -0.3062 1.4568 6.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9413 -62.0550 -55.5877 4.5168 9.2910 -2.0158

JOB |

Energies

Energy Value Units
SCF Done: -458.843876464 Eh
Zero-point correction 0.130500 Eh
Thermal correction to Energy 0.140949 Eh
Thermal correction to Enthalpy 0.141893 Eh
Thermal correction to Gibbs Free Energy 0.092223 Eh
Sum of electronic and zero-point Energies -458.713377 Eh
Sum of electronic and thermal Energies -458.702927 Eh
Sum of electronic and thermal Enthalpies -458.701983 Eh
Sum of electronic and thermal Free Energies -458.751653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4781 -0.3062 1.4568 6.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9413 -62.0550 -55.5877 4.5168 9.2910 -2.0158

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