GENERAL INFO

Title: /Dimer/Al_Me_Cl/Insertion/Int3 Int3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1207
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 70 Al 2 Cl 1 N 2 O 9
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: -3171.64014332 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3552 -9.5354 -10.8032 24.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-607.6506 -511.7327 -516.1729 50.0307 72.3362 -45.9922

JOB |

Energies

Energy Value Units
SCF Done: -3171.64014332 Eh
Zero-point correction 1.170073 Eh
Thermal correction to Energy 1.244510 Eh
Thermal correction to Enthalpy 1.245454 Eh
Thermal correction to Gibbs Free Energy 1.060350 Eh
Sum of electronic and zero-point Energies -3170.470071 Eh
Sum of electronic and thermal Energies -3170.395633 Eh
Sum of electronic and thermal Enthalpies -3170.394689 Eh
Sum of electronic and thermal Free Energies -3170.579793 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.2997 -11.4991 -12.5838 27.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-618.3372 -510.2854 -534.4387 61.1754 85.2353 -55.1390

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