GENERAL INFO

Title: /Redox A_s2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H7O3
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -648.889343704 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5232 -8.6153 4.2663 9.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7106 -59.1191 -72.8654 13.6027 -11.1648 3.9640

JOB |

Energies

Energy Value Units
SCF Done: -648.889343704 Eh
Zero-point correction 0.152194 Eh
Thermal correction to Energy 0.163716 Eh
Thermal correction to Enthalpy 0.164660 Eh
Thermal correction to Gibbs Free Energy 0.112517 Eh
Sum of electronic and zero-point Energies -648.737150 Eh
Sum of electronic and thermal Energies -648.725628 Eh
Sum of electronic and thermal Enthalpies -648.724684 Eh
Sum of electronic and thermal Free Energies -648.776827 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5232 -8.6153 4.2663 9.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7106 -59.1191 -72.8654 13.6027 -11.1648 3.9640

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