GENERAL INFO

Title: /Dimer/Al_Cl_I/Insertion/Extra/TS_chelate TS_chelate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1122
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 34 Al 2 Cl 12 I 1 N 2 O 9
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: -2868.95320962 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.8180 -12.7367 -15.8245 29.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-714.8466 -615.4969 -670.0152 55.2478 118.8503 -52.4207

JOB |

Energies

Energy Value Units
SCF Done: -2868.95320962 Eh
Zero-point correction 0.731681 Eh
Thermal correction to Energy 0.800520 Eh
Thermal correction to Enthalpy 0.801464 Eh
Thermal correction to Gibbs Free Energy 0.625362 Eh
Sum of electronic and zero-point Energies -2868.221528 Eh
Sum of electronic and thermal Energies -2868.152690 Eh
Sum of electronic and thermal Enthalpies -2868.151745 Eh
Sum of electronic and thermal Free Energies -2868.327848 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.5490 -9.7303 -15.7766 26.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-696.1718 -602.0737 -667.1798 41.6424 118.2468 -37.7079

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