GENERAL INFO

Title: /DCM/TS_DCM ch3och2ch3-och2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33278
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13O2
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: -348.935961851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 3.6183 0.1330 3.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8248 -55.3085 -51.0641 -0.0148 0.4767 -0.1092

JOB |

Energies

Energy Value Units
SCF Done: -348.935961851 Eh
Zero-point correction 0.172624 Eh
Thermal correction to Energy 0.183038 Eh
Thermal correction to Enthalpy 0.183982 Eh
Thermal correction to Gibbs Free Energy 0.135567 Eh
Sum of electronic and zero-point Energies -348.763338 Eh
Sum of electronic and thermal Energies -348.752924 Eh
Sum of electronic and thermal Enthalpies -348.751980 Eh
Sum of electronic and thermal Free Energies -348.800395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 3.6183 0.1330 3.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8248 -55.3085 -51.0641 -0.0148 0.4767 -0.1092

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