GENERAL INFO

Title: /Dimer/Al_Me_Cl/Insertion/TS2/Scan Scan
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1214
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 70 Al 2 Cl 1 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: -3171.63103854 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1833 -7.2441 -15.2125 27.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-601.7267 -505.2371 -572.3895 29.6635 88.4155 -29.5999

JOB |

Energies

Energy Value Units
SCF Done: -3171.63103854 Eh
Zero-point correction 1.170265 Eh
Thermal correction to Energy 1.244372 Eh
Thermal correction to Enthalpy 1.245316 Eh
Thermal correction to Gibbs Free Energy 1.063167 Eh
Sum of electronic and zero-point Energies -3170.460774 Eh
Sum of electronic and thermal Energies -3170.386667 Eh
Sum of electronic and thermal Enthalpies -3170.385722 Eh
Sum of electronic and thermal Free Energies -3170.567871 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6676 -7.7440 -16.6781 29.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-614.0853 -507.8616 -581.9749 35.1114 100.5189 -33.5399

Report data Creative Commons License
This HTML file Creative Commons License