GENERAL INFO

Title: /Water/TS_water ch3br-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32425
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5BrN
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: -109.136239939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5362 -1.1909 -2.1784 4.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2397 -33.0702 -34.5156 -2.2186 -5.9105 -0.9613

JOB |

Energies

Energy Value Units
SCF Done: -109.136239939 Eh
Zero-point correction 0.057611 Eh
Thermal correction to Energy 0.063825 Eh
Thermal correction to Enthalpy 0.064769 Eh
Thermal correction to Gibbs Free Energy 0.027568 Eh
Sum of electronic and zero-point Energies -109.078629 Eh
Sum of electronic and thermal Energies -109.072415 Eh
Sum of electronic and thermal Enthalpies -109.071471 Eh
Sum of electronic and thermal Free Energies -109.108672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5362 -1.1909 -2.1784 4.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2397 -33.0702 -34.5156 -2.2186 -5.9105 -0.9613

Report data Creative Commons License
This HTML file Creative Commons License