GENERAL INFO

Title: /Gas_Opt/wB97XD/TS_isom TS_isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17925
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: -1690.86916131 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2544 -49.1724 -11.8144 51.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.3549 -868.5461 -384.1342 -119.3099 -25.3216 -120.5366

JOB |

Energies

Energy Value Units
SCF Done: -1690.86916131 Eh
Zero-point correction 0.481687 Eh
Thermal correction to Energy 0.523013 Eh
Thermal correction to Enthalpy 0.523957 Eh
Thermal correction to Gibbs Free Energy 0.401968 Eh
Sum of electronic and zero-point Energies -1690.387474 Eh
Sum of electronic and thermal Energies -1690.346149 Eh
Sum of electronic and thermal Enthalpies -1690.345205 Eh
Sum of electronic and thermal Free Energies -1690.467194 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7744 -48.5341 -11.4046 51.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.0243 -849.3523 -385.2754 -114.3928 -21.1199 -114.9577

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