GENERAL INFO

Title: /Dimer/Al_Cl_Cl/RO/Int1 Int1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1137
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 48 H 34 Al 2 Cl 13 N 2 O 7
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2683.99450704 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.7949 -8.9418 -17.3831 32.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-732.5718 -587.2858 -659.5271 49.8517 140.4542 -38.9130

JOB |

Energies

Energy Value Units
SCF Done: -2683.99450704 Eh
Zero-point correction 0.717887 Eh
Thermal correction to Energy 0.784704 Eh
Thermal correction to Enthalpy 0.785649 Eh
Thermal correction to Gibbs Free Energy 0.613528 Eh
Sum of electronic and zero-point Energies -2683.276620 Eh
Sum of electronic and thermal Energies -2683.209803 Eh
Sum of electronic and thermal Enthalpies -2683.208858 Eh
Sum of electronic and thermal Free Energies -2683.380979 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.3175 -10.6526 -16.8589 33.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-741.6181 -582.1670 -656.8435 57.1588 142.1756 -49.4432

Report data Creative Commons License
This HTML file Creative Commons License