GENERAL INFO

Title: /Water/TS_water ch3br-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32434
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3BrCl
Calculation type: Geometry optimization TS
Method(s): b3lyp - 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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -513.482788397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9799 -0.0035 0.0012 2.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0024 -40.7849 -40.7864 0.0035 -0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -513.482788397 Eh
Zero-point correction 0.036923 Eh
Thermal correction to Energy 0.041722 Eh
Thermal correction to Enthalpy 0.042666 Eh
Thermal correction to Gibbs Free Energy 0.007639 Eh
Sum of electronic and zero-point Energies -513.445865 Eh
Sum of electronic and thermal Energies -513.441066 Eh
Sum of electronic and thermal Enthalpies -513.440122 Eh
Sum of electronic and thermal Free Energies -513.475149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9799 -0.0035 0.0012 2.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0024 -40.7849 -40.7864 0.0035 -0.0009 0.0001

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