GENERAL INFO

Title: /Solv_Opt/M06_2x/Int_1 Int_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17889
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 24 Al 1 Cl 6 I 1 N 1 O 4
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: -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: -1501.93141917 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2977 -43.5616 -12.3593 46.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.4420 -733.4342 -352.7739 -109.3780 -24.9368 -128.9925

JOB |

Energies

Energy Value Units
SCF Done: -1501.93141917 Eh
Zero-point correction 0.466145 Eh
Thermal correction to Energy 0.505388 Eh
Thermal correction to Enthalpy 0.506333 Eh
Thermal correction to Gibbs Free Energy 0.388611 Eh
Sum of electronic and zero-point Energies -1501.465275 Eh
Sum of electronic and thermal Energies -1501.426031 Eh
Sum of electronic and thermal Enthalpies -1501.425087 Eh
Sum of electronic and thermal Free Energies -1501.542808 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2178 -42.6370 -13.9383 46.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.7683 -712.0554 -357.4367 -107.3742 -27.9177 -144.4532

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