GENERAL INFO

Title: /Gas_Opt/wB97XD/FC FC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17949
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -1679.36538643 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6101 -3.0068 4.7159 7.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.9584 -329.2925 -279.8317 -42.3504 -3.2977 13.6570

JOB |

Energies

Energy Value Units
SCF Done: -1679.36538643 Eh
Zero-point correction 0.485341 Eh
Thermal correction to Energy 0.524356 Eh
Thermal correction to Enthalpy 0.525300 Eh
Thermal correction to Gibbs Free Energy 0.410132 Eh
Sum of electronic and zero-point Energies -1678.880045 Eh
Sum of electronic and thermal Energies -1678.841031 Eh
Sum of electronic and thermal Enthalpies -1678.840086 Eh
Sum of electronic and thermal Free Energies -1678.955254 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4690 -2.0924 4.0766 7.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.9270 -317.0649 -280.7059 -50.8933 -3.6420 12.3221

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