GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1090
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: -3177.92698911 Eh
Zero-point correction 0.888605 Eh
Thermal correction to Energy 0.964623 Eh
Thermal correction to Enthalpy 0.965567 Eh
Thermal correction to Gibbs Free Energy 0.773728 Eh
Sum of electronic and zero-point Energies -3177.038384 Eh
Sum of electronic and thermal Energies -3176.962367 Eh
Sum of electronic and thermal Enthalpies -3176.961422 Eh
Sum of electronic and thermal Free Energies -3177.153261 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.1530 -9.5980 -14.7278 26.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-779.6640 -648.9507 -695.6701 65.2390 100.1646 -42.7418

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