GENERAL INFO

Title: /Dimer/Al_H_I/Reactants/CAT CAT
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1021
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 21 H 18 Al 1 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: -1093.25062415 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1733 -3.7942 0.1749 3.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7224 -148.4845 -157.7359 13.2405 -6.3446 -9.3273

JOB |

Energies

Energy Value Units
SCF Done: -1093.25062415 Eh
Zero-point correction 0.339226 Eh
Thermal correction to Energy 0.359702 Eh
Thermal correction to Enthalpy 0.360647 Eh
Thermal correction to Gibbs Free Energy 0.290966 Eh
Sum of electronic and zero-point Energies -1092.911398 Eh
Sum of electronic and thermal Energies -1092.890922 Eh
Sum of electronic and thermal Enthalpies -1092.889978 Eh
Sum of electronic and thermal Free Energies -1092.959658 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3472 -4.0388 0.3677 4.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3564 -149.3203 -156.8203 14.1794 -5.9155 -9.1186

Report data Creative Commons License
This HTML file Creative Commons License