GENERAL INFO

Title: /Bimetallic/O_Al/Int_p Int_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1251
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: 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: -3178.70893864 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7800 -22.4779 0.9874 22.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-658.4631 -766.0530 -653.3207 26.7330 6.9148 11.9775

JOB |

Energies

Energy Value Units
SCF Done: -3178.70893864 Eh
Zero-point correction 0.882953 Eh
Thermal correction to Energy 0.959467 Eh
Thermal correction to Enthalpy 0.960411 Eh
Thermal correction to Gibbs Free Energy 0.765844 Eh
Sum of electronic and zero-point Energies -3177.825986 Eh
Sum of electronic and thermal Energies -3177.749472 Eh
Sum of electronic and thermal Enthalpies -3177.748528 Eh
Sum of electronic and thermal Free Energies -3177.943095 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9862 -22.8129 1.0265 23.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-659.1064 -770.1949 -652.4982 29.3723 6.7443 11.9411

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