GENERAL INFO

Title: /Gas_Opt/wB97XD/TS3 TS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17927
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 I 1 N 1 O 6
Calculation type: Geometry optimization TS
Method(s): RwB97XD
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: -1690.86833679 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1904 -37.9415 -10.7587 40.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.2507 -650.9668 -406.6997 -92.8867 5.5241 -62.4472

JOB |

Energies

Energy Value Units
SCF Done: -1690.86833679 Eh
Zero-point correction 0.482982 Eh
Thermal correction to Energy 0.523728 Eh
Thermal correction to Enthalpy 0.524672 Eh
Thermal correction to Gibbs Free Energy 0.406477 Eh
Sum of electronic and zero-point Energies -1690.385355 Eh
Sum of electronic and thermal Energies -1690.344609 Eh
Sum of electronic and thermal Enthalpies -1690.343664 Eh
Sum of electronic and thermal Free Energies -1690.461860 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9760 -36.4676 -12.8612 39.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.0562 -629.9451 -421.2902 -84.7135 9.4830 -70.9064

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