GENERAL INFO

Title: ch3h2o-br-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67108
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5BrO
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -129.523686302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9171 0.0195 -2.2848 14.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9625 -29.4707 -30.6493 2.6786 4.6833 -1.4263

JOB |

Energies

Energy Value Units
SCF Done: -129.523686302 Eh
Zero-point correction 0.062652 Eh
Thermal correction to Energy 0.067956 Eh
Thermal correction to Enthalpy 0.068900 Eh
Thermal correction to Gibbs Free Energy 0.033779 Eh
Sum of electronic and zero-point Energies -129.461034 Eh
Sum of electronic and thermal Energies -129.455731 Eh
Sum of electronic and thermal Enthalpies -129.454786 Eh
Sum of electronic and thermal Free Energies -129.489908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9171 0.0195 -2.2848 14.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9624 -29.4707 -30.6493 2.6786 4.6833 -1.4263

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