GENERAL INFO

Title: /Water/adducts_water/add_ch3c6h5 ch3c6h5-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32606
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8Br
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -284.982751326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8055 -0.1416 0.0021 19.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2374 -59.0460 -68.3330 0.2894 0.3547 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -284.982751326 Eh
Zero-point correction 0.127718 Eh
Thermal correction to Energy 0.136552 Eh
Thermal correction to Enthalpy 0.137496 Eh
Thermal correction to Gibbs Free Energy 0.087892 Eh
Sum of electronic and zero-point Energies -284.855034 Eh
Sum of electronic and thermal Energies -284.846200 Eh
Sum of electronic and thermal Enthalpies -284.845255 Eh
Sum of electronic and thermal Free Energies -284.894859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8055 -0.1416 0.0021 19.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2374 -59.0460 -68.3330 0.2894 0.3547 -0.0153

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