GENERAL INFO

Title: /Dimer/Al_Cl_I/RO/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1057
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 48 H 34 Al 2 Cl 12 N 2 O 7
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: -2668.84515232 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0915 -5.7116 1.5873 6.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-511.1863 -480.5141 -492.6161 26.7037 10.7577 -32.0862

JOB |

Energies

Energy Value Units
SCF Done: -2668.84515232 Eh
Zero-point correction 0.718535 Eh
Thermal correction to Energy 0.782995 Eh
Thermal correction to Enthalpy 0.783940 Eh
Thermal correction to Gibbs Free Energy 0.618875 Eh
Sum of electronic and zero-point Energies -2668.126618 Eh
Sum of electronic and thermal Energies -2668.062157 Eh
Sum of electronic and thermal Enthalpies -2668.061213 Eh
Sum of electronic and thermal Free Energies -2668.226277 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4883 -6.7356 1.8119 7.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-546.5375 -501.2410 -520.3702 29.9000 22.1492 -39.2490

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