GENERAL INFO

Title: /Solv_Opt/B3LYP/Int_1/PCM PCM
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17906
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): RB3LYP
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 UFF
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1502.73462728 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6127 -43.7696 -12.1598 46.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.4494 -744.1900 -354.7098 -102.5098 -23.9740 -122.1600

JOB |

Energies

Energy Value Units
SCF Done: -1502.73462728 Eh
Zero-point correction 0.459530 Eh
Thermal correction to Energy 0.499740 Eh
Thermal correction to Enthalpy 0.500684 Eh
Thermal correction to Gibbs Free Energy 0.381413 Eh
Sum of electronic and zero-point Energies -1502.275097 Eh
Sum of electronic and thermal Energies -1502.234887 Eh
Sum of electronic and thermal Enthalpies -1502.233943 Eh
Sum of electronic and thermal Free Energies -1502.353214 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5720 -42.8751 -11.8692 45.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.4102 -723.9907 -351.4091 -109.4888 -24.3090 -122.6483

Report data Creative Commons License
This HTML file Creative Commons License