GENERAL INFO

Title: /Dimer/Al_Cl_Cl/Insertion/Int2 Int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1139
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 34 Al 2 Cl 13 N 2 O 9
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2872.53833084 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.5664 -10.9746 -14.8559 28.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-713.3826 -595.6329 -658.1100 41.5191 112.5569 -47.8442

JOB |

Energies

Energy Value Units
SCF Done: -2872.53833084 Eh
Zero-point correction 0.733127 Eh
Thermal correction to Energy 0.803153 Eh
Thermal correction to Enthalpy 0.804097 Eh
Thermal correction to Gibbs Free Energy 0.626601 Eh
Sum of electronic and zero-point Energies -2871.805204 Eh
Sum of electronic and thermal Energies -2871.735178 Eh
Sum of electronic and thermal Enthalpies -2871.734234 Eh
Sum of electronic and thermal Free Energies -2871.911730 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1112 -10.6159 -13.8919 27.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-709.4039 -595.4788 -648.6450 39.9419 104.6370 -47.0907

Report data Creative Commons License
This HTML file Creative Commons License