GENERAL INFO

Title: /Dimer/Al_Me_Cl/Poly/TS_p TS_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1217
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 67 H 80 Al 2 Cl 1 N 2 O 10
Calculation type: Geometry optimization Structure
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

JOB |

Energies

Energy Value Units
SCF Done: -3481.37013907 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9409 -6.9510 -13.7460 25.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-686.4475 -561.2789 -594.1775 67.8328 70.0814 -31.7880

JOB |

Energies

Energy Value Units
SCF Done: -3481.37013907 Eh
Zero-point correction 1.320201 Eh
Thermal correction to Energy 1.399989 Eh
Thermal correction to Enthalpy 1.400933 Eh
Thermal correction to Gibbs Free Energy 1.206719 Eh
Sum of electronic and zero-point Energies -3480.049938 Eh
Sum of electronic and thermal Energies -3479.970150 Eh
Sum of electronic and thermal Enthalpies -3479.969206 Eh
Sum of electronic and thermal Free Energies -3480.163420 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.8379 -8.6050 -13.9412 28.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-693.6377 -557.8310 -598.4747 66.2497 82.7513 -41.9766

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