GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/Scans/Scan/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1084
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: -3177.86857681 Eh
Zero-point correction 0.887588 Eh
Thermal correction to Energy 0.962058 Eh
Thermal correction to Enthalpy 0.963003 Eh
Thermal correction to Gibbs Free Energy 0.775391 Eh
Sum of electronic and zero-point Energies -3176.980988 Eh
Sum of electronic and thermal Energies -3176.906518 Eh
Sum of electronic and thermal Enthalpies -3176.905574 Eh
Sum of electronic and thermal Free Energies -3177.093186 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.8497 -13.1269 -16.0906 31.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-796.2014 -656.5825 -718.3085 76.2981 129.9286 -67.2079

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