GENERAL INFO

Title: /Water/TS_water ch3c6h5-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33416
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8Br
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: -284.848259871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8860 -1.2510 -0.6005 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0880 -62.2599 -67.9141 -2.5120 -2.1036 -0.5683

JOB |

Energies

Energy Value Units
SCF Done: -284.848259871 Eh
Zero-point correction 0.123328 Eh
Thermal correction to Energy 0.132191 Eh
Thermal correction to Enthalpy 0.133135 Eh
Thermal correction to Gibbs Free Energy 0.085725 Eh
Sum of electronic and zero-point Energies -284.724932 Eh
Sum of electronic and thermal Energies -284.716069 Eh
Sum of electronic and thermal Enthalpies -284.715125 Eh
Sum of electronic and thermal Free Energies -284.762535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8860 -1.2510 -0.6005 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0880 -62.2599 -67.9141 -2.5120 -2.1036 -0.5683

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