GENERAL INFO

Title: TS2b2-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/510
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 38 H 46 Al 1 Cl 1 N 1 O 6
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: -1998.46425277 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1257 -48.4121 10.7909 51.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.4990 -824.0995 -350.9063 -154.0661 31.8630 106.5187

JOB |

Energies

Energy Value Units
SCF Done: -1998.46425279 Eh
Zero-point correction 0.752021 Eh
Thermal correction to Energy 0.798249 Eh
Thermal correction to Enthalpy 0.799193 Eh
Thermal correction to Gibbs Free Energy 0.671360 Eh
Sum of electronic and zero-point Energies -1997.712231 Eh
Sum of electronic and thermal Energies -1997.666004 Eh
Sum of electronic and thermal Enthalpies -1997.665060 Eh
Sum of electronic and thermal Free Energies -1997.792893 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0698 -48.5229 10.9650 51.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.6348 -828.6375 -350.5093 -152.6229 32.4473 108.3565

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