GENERAL INFO

Title: /Solv_Opt/M06_2x/FC FC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17891
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1679.01434884 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4503 -0.6848 4.7726 8.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.1906 -283.2055 -278.0198 -56.6360 -4.8830 10.8800

JOB |

Energies

Energy Value Units
SCF Done: -1679.01434884 Eh
Zero-point correction 0.483568 Eh
Thermal correction to Energy 0.522792 Eh
Thermal correction to Enthalpy 0.523736 Eh
Thermal correction to Gibbs Free Energy 0.408267 Eh
Sum of electronic and zero-point Energies -1678.530781 Eh
Sum of electronic and thermal Energies -1678.491557 Eh
Sum of electronic and thermal Enthalpies -1678.490613 Eh
Sum of electronic and thermal Free Energies -1678.606082 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8335 -1.5848 4.6228 8.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.6563 -295.8590 -277.4314 -60.7749 -6.4322 4.6155

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