GENERAL INFO

Title: /Dimer/Al_Cl_Cl/Poly/TS_p TS_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1151
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 55 H 44 Al 2 Cl 13 N 2 O 10
Calculation type: Geometry optimization TS
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: -3182.27474023 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.3834 -11.4209 -15.7091 29.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-806.4527 -655.2125 -696.2425 88.0378 111.7781 -56.1721

JOB |

Energies

Energy Value Units
SCF Done: -3182.27474023 Eh
Zero-point correction 0.882110 Eh
Thermal correction to Energy 0.956769 Eh
Thermal correction to Enthalpy 0.957713 Eh
Thermal correction to Gibbs Free Energy 0.771997 Eh
Sum of electronic and zero-point Energies -3181.392630 Eh
Sum of electronic and thermal Energies -3181.317971 Eh
Sum of electronic and thermal Enthalpies -3181.317027 Eh
Sum of electronic and thermal Free Energies -3181.502743 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.5955 -12.6652 -14.8032 30.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-807.5608 -651.7970 -690.8511 84.9673 118.5156 -63.5297

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