GENERAL INFO

Title: /Gas_Opt/B3LYP/TS2 TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17985
Program: Gaussian 09 EM64L-G09RevA.02
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): RB3LYP
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: -1691.30756169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8602 -47.1580 -10.4965 49.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.3841 -821.1990 -386.0429 -102.2138 -15.6962 -106.4360

JOB |

Energies

Energy Value Units
SCF Done: -1691.30756169 Eh
Zero-point correction 0.472859 Eh
Thermal correction to Energy 0.515706 Eh
Thermal correction to Enthalpy 0.516650 Eh
Thermal correction to Gibbs Free Energy 0.391065 Eh
Sum of electronic and zero-point Energies -1690.834703 Eh
Sum of electronic and thermal Energies -1690.791856 Eh
Sum of electronic and thermal Enthalpies -1690.790912 Eh
Sum of electronic and thermal Free Energies -1690.916497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5938 -47.5388 -10.1164 49.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.5314 -826.5592 -384.9816 -110.9321 -15.8683 -103.6253

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