GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/TS_p TS_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1078
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 55 H 44 Al 2 Cl 12 I 1 N 2 O 10
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: -3178.70340236 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.6188 -12.6307 -15.0151 31.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-824.8667 -661.6234 -701.8735 83.9706 123.1433 -62.7647

JOB |

Energies

Energy Value Units
SCF Done: -3178.70340236 Eh
Zero-point correction 0.881152 Eh
Thermal correction to Energy 0.956172 Eh
Thermal correction to Enthalpy 0.957116 Eh
Thermal correction to Gibbs Free Energy 0.769691 Eh
Sum of electronic and zero-point Energies -3177.822250 Eh
Sum of electronic and thermal Energies -3177.747231 Eh
Sum of electronic and thermal Enthalpies -3177.746287 Eh
Sum of electronic and thermal Free Energies -3177.933711 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.6265 -12.4918 -14.8353 30.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-815.7203 -661.2496 -699.3922 84.6185 119.1647 -63.0215

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