GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1088
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: -3177.92202572 Eh
Zero-point correction 0.887132 Eh
Thermal correction to Energy 0.963024 Eh
Thermal correction to Enthalpy 0.963968 Eh
Thermal correction to Gibbs Free Energy 0.772365 Eh
Sum of electronic and zero-point Energies -3177.034894 Eh
Sum of electronic and thermal Energies -3176.959002 Eh
Sum of electronic and thermal Enthalpies -3176.958058 Eh
Sum of electronic and thermal Free Energies -3177.149661 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.2175 -10.4820 -14.0229 29.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-800.6102 -653.7305 -695.5560 68.9923 116.7056 -46.6919

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