GENERAL INFO

Title: /Solv_Opt/B3LYP/TS1/PCM PCM
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17908
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 Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1502.71569017 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3030 -27.2103 -12.2716 31.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.5450 -503.3874 -345.7145 -66.3432 -23.9056 -86.6957

JOB |

Energies

Energy Value Units
SCF Done: -1502.71569017 Eh
Zero-point correction 0.458539 Eh
Thermal correction to Energy 0.498712 Eh
Thermal correction to Enthalpy 0.499657 Eh
Thermal correction to Gibbs Free Energy 0.379994 Eh
Sum of electronic and zero-point Energies -1502.257152 Eh
Sum of electronic and thermal Energies -1502.216978 Eh
Sum of electronic and thermal Enthalpies -1502.216034 Eh
Sum of electronic and thermal Free Energies -1502.335696 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2009 -30.6127 -12.9196 34.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.2533 -544.0190 -347.7353 -73.1739 -22.5233 -104.1863

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