GENERAL INFO

Title: /Dimer/Al_Cl_Cl/Poly/Dec_TS Dec_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1155
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: -3182.28958988 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.7392 -15.4807 -18.4619 33.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-803.2106 -646.0747 -727.8249 78.6680 120.0099 -83.5003

JOB |

Energies

Energy Value Units
SCF Done: -3182.28958988 Eh
Zero-point correction 0.884217 Eh
Thermal correction to Energy 0.961076 Eh
Thermal correction to Enthalpy 0.962021 Eh
Thermal correction to Gibbs Free Energy 0.765958 Eh
Sum of electronic and zero-point Energies -3181.405372 Eh
Sum of electronic and thermal Energies -3181.328513 Eh
Sum of electronic and thermal Enthalpies -3181.327569 Eh
Sum of electronic and thermal Free Energies -3181.523632 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.8462 -15.3329 -17.2659 33.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-803.1776 -647.9672 -714.4814 79.4376 128.9871 -82.9614

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