GENERAL INFO

Title: /Pathway_c4c5_nocat Int4A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C11H12BrO3
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 C1 NOp 1

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: -3226.25162468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7482 3.5338 2.0147 7.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5426 -117.0476 -107.0465 0.7627 -8.8488 -1.4684

JOB |

Energies

Energy Value Units
SCF Done: -3226.25162468 Eh
Zero-point correction 0.211755 Eh
Thermal correction to Energy 0.225041 Eh
Thermal correction to Enthalpy 0.225985 Eh
Thermal correction to Gibbs Free Energy 0.170210 Eh
Sum of electronic and zero-point Energies -3226.039870 Eh
Sum of electronic and thermal Energies -3226.026583 Eh
Sum of electronic and thermal Enthalpies -3226.025639 Eh
Sum of electronic and thermal Free Energies -3226.081414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7482 3.5338 2.0147 7.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5426 -117.0476 -107.0465 0.7627 -8.8488 -1.4684

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