GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/Extra/IC_p_isom IC_p_isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1068
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: -3178.76516894 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2544 -14.6923 -15.1720 27.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-756.2738 -660.9787 -703.3747 92.2047 84.3065 -72.7809

JOB |

Energies

Energy Value Units
SCF Done: -3178.76516894 Eh
Zero-point correction 0.881256 Eh
Thermal correction to Energy 0.959002 Eh
Thermal correction to Enthalpy 0.959946 Eh
Thermal correction to Gibbs Free Energy 0.762356 Eh
Sum of electronic and zero-point Energies -3177.883913 Eh
Sum of electronic and thermal Energies -3177.806167 Eh
Sum of electronic and thermal Enthalpies -3177.805223 Eh
Sum of electronic and thermal Free Energies -3178.002813 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.5721 -10.3808 -15.5521 25.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-756.5526 -649.2083 -705.9974 63.7446 88.2423 -52.3428

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