GENERAL INFO

Title: /Solv_Opt/B3LYP/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17909
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 24 Al 1 Cl 6 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1491.18847857 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9766 -0.4840 0.0017 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.1810 -291.9335 -267.9943 -31.7431 9.0411 -25.0762

JOB |

Energies

Energy Value Units
SCF Done: -1491.18847857 Eh
Zero-point correction 0.460016 Eh
Thermal correction to Energy 0.498016 Eh
Thermal correction to Enthalpy 0.498960 Eh
Thermal correction to Gibbs Free Energy 0.386415 Eh
Sum of electronic and zero-point Energies -1490.728462 Eh
Sum of electronic and thermal Energies -1490.690463 Eh
Sum of electronic and thermal Enthalpies -1490.689519 Eh
Sum of electronic and thermal Free Energies -1490.802063 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1885 -0.6664 -0.1397 2.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.1484 -296.3966 -268.3995 -35.1288 8.6805 -27.6696

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