GENERAL INFO

Title: /Water/adducts_water/add_ch3br ch3br-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32691
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8Br
Calculation type: Geometry optimization Minimum
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

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: -284.855633295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9487 -3.2054 -0.8199 4.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5382 -69.2458 -67.4808 9.4809 1.0495 0.1050

JOB |

Energies

Energy Value Units
SCF Done: -284.855633295 Eh
Zero-point correction 0.124451 Eh
Thermal correction to Energy 0.133916 Eh
Thermal correction to Enthalpy 0.134861 Eh
Thermal correction to Gibbs Free Energy 0.085412 Eh
Sum of electronic and zero-point Energies -284.731183 Eh
Sum of electronic and thermal Energies -284.721717 Eh
Sum of electronic and thermal Enthalpies -284.720773 Eh
Sum of electronic and thermal Free Energies -284.770221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9487 -3.2054 -0.8199 4.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5382 -69.2458 -67.4808 9.4809 1.0495 0.1050

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