GENERAL INFO

Title: TSb-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/269
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 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: -1998.44945781 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9940 -41.7564 13.7477 44.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.6663 -690.4612 -402.0558 -83.6654 2.9112 98.2966

JOB |

Energies

Energy Value Units
SCF Done: -1998.44945781 Eh
Zero-point correction 0.750547 Eh
Thermal correction to Energy 0.797668 Eh
Thermal correction to Enthalpy 0.798612 Eh
Thermal correction to Gibbs Free Energy 0.667594 Eh
Sum of electronic and zero-point Energies -1997.698911 Eh
Sum of electronic and thermal Energies -1997.651790 Eh
Sum of electronic and thermal Enthalpies -1997.650846 Eh
Sum of electronic and thermal Free Energies -1997.781864 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8641 -41.5425 14.1703 44.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.3609 -691.7180 -403.6345 -82.0752 4.8628 98.3487

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