GENERAL INFO

Title: /Solv_Opt/wB97XD/Int2_l Int2_l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17868
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 I 1 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1690.97506591 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0756 -38.5691 -7.2001 40.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.0496 -632.2378 -372.5148 -84.6339 -6.6336 -62.3952

JOB |

Energies

Energy Value Units
SCF Done: -1690.97506591 Eh
Zero-point correction 0.482258 Eh
Thermal correction to Energy 0.524175 Eh
Thermal correction to Enthalpy 0.525119 Eh
Thermal correction to Gibbs Free Energy 0.401533 Eh
Sum of electronic and zero-point Energies -1690.492808 Eh
Sum of electronic and thermal Energies -1690.450891 Eh
Sum of electronic and thermal Enthalpies -1690.449947 Eh
Sum of electronic and thermal Free Energies -1690.573533 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0203 -36.7595 -7.6259 38.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.8236 -592.1314 -369.9485 -80.1528 -7.4490 -66.6498

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