GENERAL INFO

Title: /Water/TS_water ch3cn-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32419
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3BrN
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: -146.069008036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6397 0.0160 0.0000 7.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5590 -38.1980 -38.1979 0.0506 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -146.069008036 Eh
Zero-point correction 0.042529 Eh
Thermal correction to Energy 0.048684 Eh
Thermal correction to Enthalpy 0.049628 Eh
Thermal correction to Gibbs Free Energy 0.011073 Eh
Sum of electronic and zero-point Energies -146.026480 Eh
Sum of electronic and thermal Energies -146.020324 Eh
Sum of electronic and thermal Enthalpies -146.019380 Eh
Sum of electronic and thermal Free Energies -146.057935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6397 0.0160 0.0000 7.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5590 -38.1980 -38.1979 0.0506 0.0001 -0.0000

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