GENERAL INFO

Title: ch3ph3-br-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67107
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6BrP
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: 0 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: -396.236651377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7319 0.0762 -3.4686 12.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1356 -38.1003 -43.5292 0.3608 -14.8105 0.1285

JOB |

Energies

Energy Value Units
SCF Done: -396.236651377 Eh
Zero-point correction 0.062175 Eh
Thermal correction to Energy 0.068866 Eh
Thermal correction to Enthalpy 0.069810 Eh
Thermal correction to Gibbs Free Energy 0.030436 Eh
Sum of electronic and zero-point Energies -396.174477 Eh
Sum of electronic and thermal Energies -396.167785 Eh
Sum of electronic and thermal Enthalpies -396.166841 Eh
Sum of electronic and thermal Free Energies -396.206215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7319 0.0762 -3.4686 12.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1356 -38.1003 -43.5292 0.3608 -14.8105 0.1285

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