GENERAL INFO

Title: /Solv_Opt/M06_2x/Int2_l Int2_l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17882
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): 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: -1690.52122713 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4651 -38.1289 -7.0025 40.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.3789 -626.2267 -371.8962 -87.7953 -7.5189 -60.2367

JOB |

Energies

Energy Value Units
SCF Done: -1690.52122713 Eh
Zero-point correction 0.482197 Eh
Thermal correction to Energy 0.523878 Eh
Thermal correction to Enthalpy 0.524822 Eh
Thermal correction to Gibbs Free Energy 0.402645 Eh
Sum of electronic and zero-point Energies -1690.039031 Eh
Sum of electronic and thermal Energies -1689.997349 Eh
Sum of electronic and thermal Enthalpies -1689.996405 Eh
Sum of electronic and thermal Free Energies -1690.118582 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3951 -36.4337 -6.5598 38.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.7364 -587.9083 -368.6807 -92.7445 -7.8860 -57.9552

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