GENERAL INFO

Title: /generics/BS1 PhBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69016
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C6H5Br
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -2803.06135227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0708 -1.8551 0.0007 2.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0898 -55.3333 -56.0077 -2.4559 0.0042 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -2803.06135227 Eh
Zero-point correction 0.091015 Eh
Thermal correction to Energy 0.096699 Eh
Thermal correction to Enthalpy 0.097643 Eh
Thermal correction to Gibbs Free Energy 0.060144 Eh
Sum of electronic and zero-point Energies -2802.970337 Eh
Sum of electronic and thermal Energies -2802.964653 Eh
Sum of electronic and thermal Enthalpies -2802.963709 Eh
Sum of electronic and thermal Free Energies -2803.001208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0708 -1.8551 0.0007 2.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0898 -55.3333 -56.0078 -2.4559 0.0042 -0.0018

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