GENERAL INFO

Title: /Dimer/Al_Cl_Cl/Insertion/TS2/Frozen Frozen
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1148
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 34 Al 2 Cl 13 N 2 O 9
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -2872.53560904 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1317 -11.5706 -17.4937 32.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-742.3476 -604.1616 -674.9116 50.2398 137.8735 -52.7154

JOB |

Energies

Energy Value Units
SCF Done: -2872.53560904 Eh
Zero-point correction 0.731526 Eh
Thermal correction to Energy 0.801830 Eh
Thermal correction to Enthalpy 0.802774 Eh
Thermal correction to Gibbs Free Energy 0.623596 Eh
Sum of electronic and zero-point Energies -2871.804083 Eh
Sum of electronic and thermal Energies -2871.733779 Eh
Sum of electronic and thermal Enthalpies -2871.732835 Eh
Sum of electronic and thermal Free Energies -2871.912013 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.0583 -12.0455 -16.8037 32.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-743.8377 -602.3924 -669.2464 53.5850 133.4935 -56.4602

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