GENERAL INFO

Title: /Gas_Opt/wB97XD/TS2 TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17929
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: -1690.88091830 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2816 -47.1130 -9.5906 49.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.8357 -815.3240 -380.2264 -108.1887 -12.6216 -95.3048

JOB |

Energies

Energy Value Units
SCF Done: -1690.88091830 Eh
Zero-point correction 0.480331 Eh
Thermal correction to Energy 0.522276 Eh
Thermal correction to Enthalpy 0.523221 Eh
Thermal correction to Gibbs Free Energy 0.400582 Eh
Sum of electronic and zero-point Energies -1690.400588 Eh
Sum of electronic and thermal Energies -1690.358642 Eh
Sum of electronic and thermal Enthalpies -1690.357698 Eh
Sum of electronic and thermal Free Energies -1690.480337 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2075 -47.1508 -9.5027 49.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.8439 -815.7837 -379.9015 -107.6057 -12.2478 -94.7682

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