GENERAL INFO

Title: /Pathway_c4c5_cat Br
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: Br
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 OH NOp 48

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2574.30674557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6782 -22.6782 -22.6782 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2574.30674557 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016176 Eh
Sum of electronic and zero-point Energies -2574.306746 Eh
Sum of electronic and thermal Energies -2574.305329 Eh
Sum of electronic and thermal Enthalpies -2574.304385 Eh
Sum of electronic and thermal Free Energies -2574.322921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6782 -22.6782 -22.6782 0.0000 0.0000 0.0000

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