GENERAL INFO

Title: /Water/TS_water ch3nch33-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32362
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12BrN
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: -227.613563171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1520 0.0634 -3.0380 10.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4571 -49.3464 -53.8048 0.2851 -11.8039 0.1047

JOB |

Energies

Energy Value Units
SCF Done: -227.613563171 Eh
Zero-point correction 0.159628 Eh
Thermal correction to Energy 0.168770 Eh
Thermal correction to Enthalpy 0.169714 Eh
Thermal correction to Gibbs Free Energy 0.124683 Eh
Sum of electronic and zero-point Energies -227.453935 Eh
Sum of electronic and thermal Energies -227.444793 Eh
Sum of electronic and thermal Enthalpies -227.443849 Eh
Sum of electronic and thermal Free Energies -227.488881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1520 0.0634 -3.0380 10.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4571 -49.3464 -53.8048 0.2851 -11.8039 0.1047

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