GENERAL INFO

Title: /Dimer/Al_Cl_I/Insertion/Extra/Int2 Int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1116
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 34 Al 2 Cl 12 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: -2868.97720251 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.4199 -11.3515 -15.4539 28.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-725.7125 -591.7799 -667.5321 39.2792 85.4277 -44.6799

JOB |

Energies

Energy Value Units
SCF Done: -2868.97720251 Eh
Zero-point correction 0.731887 Eh
Thermal correction to Energy 0.801483 Eh
Thermal correction to Enthalpy 0.802427 Eh
Thermal correction to Gibbs Free Energy 0.622921 Eh
Sum of electronic and zero-point Energies -2868.245316 Eh
Sum of electronic and thermal Energies -2868.175719 Eh
Sum of electronic and thermal Enthalpies -2868.174775 Eh
Sum of electronic and thermal Free Energies -2868.354281 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2680 -12.3237 -14.4616 27.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-700.3457 -624.1123 -641.8280 62.4687 75.3345 -49.3528

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