GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/Extra/Break/Sum/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1071
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: Single point Structure
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3177.92241249 Eh
Zero-point correction 0.886378 Eh
Thermal correction to Energy 0.963589 Eh
Thermal correction to Enthalpy 0.964533 Eh
Thermal correction to Gibbs Free Energy 0.768609 Eh
Sum of electronic and zero-point Energies -3177.036034 Eh
Sum of electronic and thermal Energies -3176.958824 Eh
Sum of electronic and thermal Enthalpies -3176.957880 Eh
Sum of electronic and thermal Free Energies -3177.153804 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6142 -12.3143 -15.9434 27.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-777.5674 -647.6561 -702.0000 67.6843 91.9957 -61.9308

Report data Creative Commons License
This HTML file Creative Commons License