GENERAL INFO

Title: /DCM/TS_DCM ch3och3-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33247
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7O2
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

Full point group
Full point group C1 NOp 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: -230.961054971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9585 -0.5323 1.7493 3.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6564 -33.9752 -29.6345 -8.6346 -5.0529 0.4843

JOB |

Energies

Energy Value Units
SCF Done: -230.961054971 Eh
Zero-point correction 0.087558 Eh
Thermal correction to Energy 0.094317 Eh
Thermal correction to Enthalpy 0.095261 Eh
Thermal correction to Gibbs Free Energy 0.057928 Eh
Sum of electronic and zero-point Energies -230.873497 Eh
Sum of electronic and thermal Energies -230.866738 Eh
Sum of electronic and thermal Enthalpies -230.865794 Eh
Sum of electronic and thermal Free Energies -230.903127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9585 -0.5323 1.7493 3.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6564 -33.9752 -29.6345 -8.6346 -5.0529 0.4843

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