GENERAL INFO

Title: /Water/TS_water ch3br-och2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32387
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8BrO
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -207.688803871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 -3.0713 0.8274 3.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6274 -50.9418 -47.1425 -10.0048 2.5960 1.0660

JOB |

Energies

Energy Value Units
SCF Done: -207.688803871 Eh
Zero-point correction 0.104889 Eh
Thermal correction to Energy 0.112674 Eh
Thermal correction to Enthalpy 0.113619 Eh
Thermal correction to Gibbs Free Energy 0.070713 Eh
Sum of electronic and zero-point Energies -207.583915 Eh
Sum of electronic and thermal Energies -207.576129 Eh
Sum of electronic and thermal Enthalpies -207.575185 Eh
Sum of electronic and thermal Free Energies -207.618091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 -3.0713 0.8274 3.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6274 -50.9418 -47.1425 -10.0048 2.5960 1.0660

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