GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/IC_p IC_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1076
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 Minimum
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: -3178.72790572 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9460 -7.5027 -14.2591 22.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-739.7754 -640.5157 -687.0729 48.2838 77.4211 -35.8337

JOB |

Energies

Energy Value Units
SCF Done: -3178.72790573 Eh
Zero-point correction 0.882772 Eh
Thermal correction to Energy 0.959987 Eh
Thermal correction to Enthalpy 0.960931 Eh
Thermal correction to Gibbs Free Energy 0.766979 Eh
Sum of electronic and zero-point Energies -3177.845133 Eh
Sum of electronic and thermal Energies -3177.767919 Eh
Sum of electronic and thermal Enthalpies -3177.766975 Eh
Sum of electronic and thermal Free Energies -3177.960927 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8086 -9.0692 -14.5257 23.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-753.9536 -645.4065 -701.1226 56.1060 86.0514 -48.5310

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