GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/Fr Fr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1089
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -3178.70375075 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3401 -10.4947 -14.1841 29.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-804.0553 -657.9717 -700.5105 67.8813 115.5902 -47.5590

JOB |

Energies

Energy Value Units
SCF Done: -3178.70375075 Eh
Zero-point correction 0.882040 Eh
Thermal correction to Energy 0.957831 Eh
Thermal correction to Enthalpy 0.958776 Eh
Thermal correction to Gibbs Free Energy 0.767978 Eh
Sum of electronic and zero-point Energies -3177.821711 Eh
Sum of electronic and thermal Energies -3177.745919 Eh
Sum of electronic and thermal Enthalpies -3177.744975 Eh
Sum of electronic and thermal Free Energies -3177.935772 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.5688 -10.7740 -14.1344 29.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-805.4499 -657.8431 -700.1555 71.3690 116.9372 -48.6369

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