GENERAL INFO

Title: /Redox A_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H7O3
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -649.078049812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9069 -8.3755 1.6069 16.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6582 -86.0561 -87.6876 17.3970 7.0952 1.6508

JOB |

Energies

Energy Value Units
SCF Done: -649.078049812 Eh
Zero-point correction 0.152782 Eh
Thermal correction to Energy 0.163914 Eh
Thermal correction to Enthalpy 0.164858 Eh
Thermal correction to Gibbs Free Energy 0.114207 Eh
Sum of electronic and zero-point Energies -648.925267 Eh
Sum of electronic and thermal Energies -648.914136 Eh
Sum of electronic and thermal Enthalpies -648.913192 Eh
Sum of electronic and thermal Free Energies -648.963842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9069 -8.3755 1.6069 16.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6582 -86.0562 -87.6876 17.3970 7.0952 1.6508

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