GENERAL INFO

Title: /Water/TS_water ch3ooh-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32234
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4BrO2
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: -204.218252636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2686 -1.5786 2.0550 2.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7654 -40.8753 -37.3512 9.3630 -5.0104 -1.6788

JOB |

Energies

Energy Value Units
SCF Done: -204.218252636 Eh
Zero-point correction 0.051846 Eh
Thermal correction to Energy 0.058415 Eh
Thermal correction to Enthalpy 0.059359 Eh
Thermal correction to Gibbs Free Energy 0.019987 Eh
Sum of electronic and zero-point Energies -204.166406 Eh
Sum of electronic and thermal Energies -204.159838 Eh
Sum of electronic and thermal Enthalpies -204.158894 Eh
Sum of electronic and thermal Free Energies -204.198266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2686 -1.5786 2.0550 2.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7654 -40.8753 -37.3512 9.3630 -5.0104 -1.6788

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