GENERAL INFO

Title: ch3br-ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67105
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6Br
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

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: -93.0563348341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5806 -0.0005 -0.5843 8.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6271 -35.2584 -36.2653 -0.0010 -1.1929 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -93.0563348341 Eh
Zero-point correction 0.066838 Eh
Thermal correction to Energy 0.073505 Eh
Thermal correction to Enthalpy 0.074449 Eh
Thermal correction to Gibbs Free Energy 0.035943 Eh
Sum of electronic and zero-point Energies -92.989497 Eh
Sum of electronic and thermal Energies -92.982830 Eh
Sum of electronic and thermal Enthalpies -92.981886 Eh
Sum of electronic and thermal Free Energies -93.020392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5806 -0.0005 -0.5843 8.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6271 -35.2584 -36.2653 -0.0010 -1.1929 -0.0010

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