GENERAL INFO

Title: /Dimer/Al_H_I/Insertion/Int2 Int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1043
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 46 Al 2 I 1 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: -2696.44016419 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.9224 -6.3736 -13.4726 24.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-515.7523 -425.3037 -480.4001 20.8765 71.7853 -25.1386

JOB |

Energies

Energy Value Units
SCF Done: -2696.44016419 Eh
Zero-point correction 0.846217 Eh
Thermal correction to Energy 0.900298 Eh
Thermal correction to Enthalpy 0.901243 Eh
Thermal correction to Gibbs Free Energy 0.760267 Eh
Sum of electronic and zero-point Energies -2695.593948 Eh
Sum of electronic and thermal Energies -2695.539866 Eh
Sum of electronic and thermal Enthalpies -2695.538922 Eh
Sum of electronic and thermal Free Energies -2695.679898 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1005 -7.8444 -16.1467 25.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-504.5959 -425.2003 -495.2323 32.7052 79.1829 -27.5374

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