GENERAL INFO

Title: /Dimer/Al_Me_Cl/Insertion/Int2 Int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1209
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: -3171.63096765 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3921 -6.7789 -13.8279 24.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-586.2400 -501.2360 -561.7578 23.9450 74.6118 -26.9280

JOB |

Energies

Energy Value Units
SCF Done: -3171.63096765 Eh
Zero-point correction 1.171609 Eh
Thermal correction to Energy 1.246687 Eh
Thermal correction to Enthalpy 1.247631 Eh
Thermal correction to Gibbs Free Energy 1.061701 Eh
Sum of electronic and zero-point Energies -3170.459358 Eh
Sum of electronic and thermal Energies -3170.384281 Eh
Sum of electronic and thermal Enthalpies -3170.383337 Eh
Sum of electronic and thermal Free Energies -3170.569266 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4391 -6.7911 -13.7739 24.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-586.7345 -501.1025 -561.6404 24.0186 74.3727 -27.0294

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