GENERAL INFO

Title: ch3br-o-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67114
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3BrO
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: -2 1

Full point group
Full point group CS NOp 2

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: -128.513176512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6938 25.6369 0.0000 25.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3365 -150.9860 -36.2796 -2.3671 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -128.513176512 Eh
Zero-point correction 0.036224 Eh
Thermal correction to Energy 0.040322 Eh
Thermal correction to Enthalpy 0.041266 Eh
Thermal correction to Gibbs Free Energy 0.008486 Eh
Sum of electronic and zero-point Energies -128.476953 Eh
Sum of electronic and thermal Energies -128.472855 Eh
Sum of electronic and thermal Enthalpies -128.471911 Eh
Sum of electronic and thermal Free Energies -128.504691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6938 25.6369 0.0000 25.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3365 -150.9860 -36.2796 -2.3671 -0.0000 -0.0000

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