GENERAL INFO

Title: /Solv_Opt/B97D3/Int2_l Int2_l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17913
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): RB97D3
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: -1690.67499021 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7243 -37.6476 -7.4022 39.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.8821 -610.6212 -368.9070 -79.4355 -6.6952 -64.2047

JOB |

Energies

Energy Value Units
SCF Done: -1690.67499021 Eh
Zero-point correction 0.465797 Eh
Thermal correction to Energy 0.508369 Eh
Thermal correction to Enthalpy 0.509313 Eh
Thermal correction to Gibbs Free Energy 0.384336 Eh
Sum of electronic and zero-point Energies -1690.209194 Eh
Sum of electronic and thermal Energies -1690.166621 Eh
Sum of electronic and thermal Enthalpies -1690.165677 Eh
Sum of electronic and thermal Free Energies -1690.290654 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9431 -37.4244 -7.3549 39.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.4954 -606.3777 -371.1327 -81.0225 -6.2526 -64.1955

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