GENERAL INFO

Title: ch3br-sime3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67111
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12BrSi
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: -462.472455713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5526 0.0117 -1.2885 2.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1724 -67.5773 -69.9826 -0.0043 2.7061 -0.0347

JOB |

Energies

Energy Value Units
SCF Done: -462.472455713 Eh
Zero-point correction 0.144179 Eh
Thermal correction to Energy 0.156135 Eh
Thermal correction to Enthalpy 0.157080 Eh
Thermal correction to Gibbs Free Energy 0.103837 Eh
Sum of electronic and zero-point Energies -462.328277 Eh
Sum of electronic and thermal Energies -462.316320 Eh
Sum of electronic and thermal Enthalpies -462.315376 Eh
Sum of electronic and thermal Free Energies -462.368619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5525 0.0117 -1.2885 2.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1724 -67.5773 -69.9826 -0.0043 2.7061 -0.0347

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