GENERAL INFO

Title: /Gas_Opt/B3LYP/FC FC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18005
Program: Gaussian 09 EM64L-G09RevA.02
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1679.80447689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6515 -3.2873 4.5840 7.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.6930 -334.6453 -281.6841 -42.6674 -3.6653 13.5315

JOB |

Energies

Energy Value Units
SCF Done: -1679.80447689 Eh
Zero-point correction 0.477403 Eh
Thermal correction to Energy 0.517608 Eh
Thermal correction to Enthalpy 0.518552 Eh
Thermal correction to Gibbs Free Energy 0.399116 Eh
Sum of electronic and zero-point Energies -1679.327074 Eh
Sum of electronic and thermal Energies -1679.286869 Eh
Sum of electronic and thermal Enthalpies -1679.285925 Eh
Sum of electronic and thermal Free Energies -1679.405361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4869 -3.1855 4.7400 7.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.5053 -333.9692 -280.0830 -41.5178 -3.0135 14.6788

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