GENERAL INFO

Title: /Reactants/Catalyst Catalyst
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1258
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 21 H 12 Al 1 Cl 6 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1179.50357834 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1557 3.5793 -3.5864 5.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1085 -151.6734 -238.5842 -9.0167 -5.0119 -44.7315

JOB |

Energies

Energy Value Units
SCF Done: -1179.50357834 Eh
Zero-point correction 0.282034 Eh
Thermal correction to Energy 0.310663 Eh
Thermal correction to Enthalpy 0.311607 Eh
Thermal correction to Gibbs Free Energy 0.220043 Eh
Sum of electronic and zero-point Energies -1179.221545 Eh
Sum of electronic and thermal Energies -1179.192915 Eh
Sum of electronic and thermal Enthalpies -1179.191971 Eh
Sum of electronic and thermal Free Energies -1179.283535 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1062 3.4356 -3.4395 4.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.9223 -154.9839 -238.3970 -8.6695 -4.7481 -43.1259

Report data Creative Commons License
This HTML file Creative Commons License