GENERAL INFO

Title: ch3nhc-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67101
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H7BrN
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: -262.821630600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9678 0.0000 0.0778 1.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7286 -55.5634 -61.6684 -0.0000 0.5522 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -262.821630600 Eh
Zero-point correction 0.105963 Eh
Thermal correction to Energy 0.114091 Eh
Thermal correction to Enthalpy 0.115035 Eh
Thermal correction to Gibbs Free Energy 0.069493 Eh
Sum of electronic and zero-point Energies -262.715667 Eh
Sum of electronic and thermal Energies -262.707539 Eh
Sum of electronic and thermal Enthalpies -262.706595 Eh
Sum of electronic and thermal Free Energies -262.752138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9678 0.0000 0.0778 1.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7286 -55.5634 -61.6684 -0.0000 0.5522 0.0000

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